PubChemLite - 3-chloro-4-[[2-[[4-(4-cyclopropyl-1-naphthyl)-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (C25H19ClF2N4O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4SCC(=O)NC5=C(C=C(C=C5)C(=O)O)Cl)C(F)F

InChI

InChI=1S/C25H19ClF2N4O3S/c26-18-11-14(24(34)35)7-9-19(18)29-21(33)12-36-25-31-30-23(22(27)28)32(25)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h1-4,7-11,13,22H,5-6,12H2,(H,29,33)(H,34,35)

InChIKey

YNXXAOMLVSSOOH-UHFFFAOYSA-N

Compound name

3-chloro-4-[[2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.09072	207.9
[M+Na]+	551.07266	217.9
[M-H]-	527.07616	214.5
[M+NH4]+	546.11726	208.4
[M+K]+	567.04660	208.1
[M+H-H2O]+	511.08070	198.0
[M+HCOO]-	573.08164	215.1
[M+CH3COO]-	587.09729	214.6
[M+Na-2H]-	549.05811	205.0
[M]+	528.08289	215.2
[M]-	528.08399	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.09072

207.9

[M+Na]+

551.07266

217.9

[M-H]-

527.07616

214.5

[M+NH4]+

546.11726

208.4

[M+K]+

567.04660

208.1

[M+H-H2O]+

511.08070

198.0

[M+HCOO]-

573.08164

215.1

[M+CH3COO]-

587.09729

214.6

[M+Na-2H]-

549.05811

205.0

[M]+

528.08289

215.2

[M]-

528.08399

215.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-chloro-4-[[2-[[4-(4-cyclopropyl-1-naphthyl)-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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