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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.08808 201.5
[M+Na]+ 458.07002 211.6
[M-H]- 434.07352 210.1
[M+NH4]+ 453.11462 209.5
[M+K]+ 474.04396 202.6
[M+H-H2O]+ 418.07806 191.3
[M+HCOO]- 480.07900 210.9
[M+CH3COO]- 494.09465 210.4
[M+Na-2H]- 456.05547 198.8
[M]+ 435.08025 206.9
[M]- 435.08135 206.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.