CID 4420672

477331-21-8

Structural Information

Molecular Formula
C23H17ClN4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)C#N)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H17ClN4S/c1-16-2-12-21(13-3-16)28-22(19-8-10-20(24)11-9-19)26-27-23(28)29-15-18-6-4-17(14-25)5-7-18/h2-13H,15H2,1H3
InChIKey
WQUMQPICPZBANC-UHFFFAOYSA-N
Compound name
4-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.08624 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09352 203.4
[M+Na]+ 439.07546 216.5
[M-H]- 415.07896 209.8
[M+NH4]+ 434.12006 211.5
[M+K]+ 455.04940 205.0
[M+H-H2O]+ 399.08350 185.8
[M+HCOO]- 461.08444 211.1
[M+CH3COO]- 475.10009 210.9
[M+Na-2H]- 437.06091 200.7
[M]+ 416.08569 202.5
[M]- 416.08679 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.