PubChemLite - 3-chloro-4-[[2-[[4-(4-ethyl-1-naphthyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (C24H18ClF3N4O3S)

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)C(F)(F)F

InChI

InChI=1S/C24H18ClF3N4O3S/c1-2-13-8-10-19(16-6-4-3-5-15(13)16)32-22(24(26,27)28)30-31-23(32)36-12-20(33)29-18-9-7-14(21(34)35)11-17(18)25/h3-11H,2,12H2,1H3,(H,29,33)(H,34,35)

InChIKey

YDFUSYHECFROCX-UHFFFAOYSA-N

Compound name

3-chloro-4-[[2-[[4-(4-ethylnaphthalen-1-yl)-5-(trifluoromethyl)-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]+	535.08132	219.9
[M+Na]+	557.06326	230.2
[M-H]-	533.06676	223.0
[M+NH4]+	552.10786	224.9
[M+K]+	573.03720	221.2
[M+H-H2O]+	517.07130	208.4
[M+HCOO]-	579.07224	224.5
[M+CH3COO]-	593.08789	242.7
[M+Na-2H]-	555.04871	218.0
[M]+	534.07349	225.1
[M]-	534.07459	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.08132

219.9

[M+Na]+

557.06326

230.2

[M-H]-

533.06676

223.0

[M+NH4]+

552.10786

224.9

[M+K]+

573.03720

221.2

[M+H-H2O]+

517.07130

208.4

[M+HCOO]-

579.07224

224.5

[M+CH3COO]-

593.08789

242.7

[M+Na-2H]-

555.04871

218.0

[M]+

534.07349

225.1

[M]-

534.07459

225.1

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-(trifluoromethyl)-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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