PubChemLite - 3-chloro-4-[[2-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (C23H21ClF2N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)C(=O)O)Cl)C(F)F

InChI

InChI=1S/C23H21ClF2N4O3S/c1-12-6-9-18(15-5-3-2-4-14(12)15)30-21(20(25)26)28-29-23(30)34-11-19(31)27-17-8-7-13(22(32)33)10-16(17)24/h6-10,20H,2-5,11H2,1H3,(H,27,31)(H,32,33)

InChIKey

BRACUEJHKXBOMV-UHFFFAOYSA-N

Compound name

3-chloro-4-[[2-[[5-(difluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-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]+	507.10638	212.3
[M+Na]+	529.08832	219.4
[M-H]-	505.09182	215.3
[M+NH4]+	524.13292	218.0
[M+K]+	545.06226	211.6
[M+H-H2O]+	489.09636	201.8
[M+HCOO]-	551.09730	214.7
[M+CH3COO]-	565.11295	218.2
[M+Na-2H]-	527.07377	206.8
[M]+	506.09855	214.3
[M]-	506.09965	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.10638

212.3

[M+Na]+

529.08832

219.4

[M-H]-

505.09182

215.3

[M+NH4]+

524.13292

218.0

[M+K]+

545.06226

211.6

[M+H-H2O]+

489.09636

201.8

[M+HCOO]-

551.09730

214.7

[M+CH3COO]-

565.11295

218.2

[M+Na-2H]-

527.07377

206.8

[M]+

506.09855

214.3

[M]-

506.09965

214.3

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-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-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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