PubChemLite - 3-chloro-4-[[2-[[4-(4-ethyl-1-naphthyl)-5-(fluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (C24H20ClFN4O3S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)C(=O)O)Cl)CF

InChI

InChI=1S/C24H20ClFN4O3S/c1-2-14-8-10-20(17-6-4-3-5-16(14)17)30-21(12-26)28-29-24(30)34-13-22(31)27-19-9-7-15(23(32)33)11-18(19)25/h3-11H,2,12-13H2,1H3,(H,27,31)(H,32,33)

InChIKey

GALZHVACYPNPDN-UHFFFAOYSA-N

Compound name

3-chloro-4-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(fluoromethyl)-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]+	499.10014	214.1
[M+Na]+	521.08208	224.0
[M-H]-	497.08558	219.5
[M+NH4]+	516.12668	220.5
[M+K]+	537.05602	215.3
[M+H-H2O]+	481.09012	203.9
[M+HCOO]-	543.09106	222.3
[M+CH3COO]-	557.10671	221.7
[M+Na-2H]-	519.06753	212.0
[M]+	498.09231	221.7
[M]-	498.09341	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.10014

214.1

[M+Na]+

521.08208

224.0

[M-H]-

497.08558

219.5

[M+NH4]+

516.12668

220.5

[M+K]+

537.05602

215.3

[M+H-H2O]+

481.09012

203.9

[M+HCOO]-

543.09106

222.3

[M+CH3COO]-

557.10671

221.7

[M+Na-2H]-

519.06753

212.0

[M]+

498.09231

221.7

[M]-

498.09341

221.7

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-ethyl-1-naphthyl)-5-(fluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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