CID 3137426

443741-75-1

Structural Information

Molecular Formula

C₂₃H₁₈ClN₃O₂S

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H18ClN3O2S/c1-15-2-12-20(13-3-15)27-21(17-8-10-19(24)11-9-17)25-26-23(27)30-14-16-4-6-18(7-5-16)22(28)29/h2-13H,14H2,1H3,(H,28,29)

InChIKey

GTKQRVLNHYRVBU-UHFFFAOYSA-N

Compound name

4-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 435.0808 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

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]+	436.088076	201.5
[M+Na]+	458.070018	211.6
[M-H]-	434.073524	210.1
[M+NH4]+	453.114623	209.5
[M+K]+	474.043958	202.6
[M+H-H2O]+	418.078060	191.3
[M+HCOO]-	480.079001	210.9
[M+CH3COO]-	494.094651	210.4
[M+Na-2H]-	456.055466	198.8
[M]+	435.08025142	206.9
[M]-	435.08134858	206.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.