CID 1889007

476485-84-4

Structural Information

Molecular Formula
C24H20ClN3OS
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClN3OS/c1-16-3-7-18(8-4-16)22(29)15-30-24-27-26-23(19-9-11-20(25)12-10-19)28(24)21-13-5-17(2)6-14-21/h3-14H,15H2,1-2H3
InChIKey
IUBWZUQUDHGFHG-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.10156 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.10884 203.6
[M+Na]+ 456.09078 214.0
[M-H]- 432.09428 213.2
[M+NH4]+ 451.13538 212.4
[M+K]+ 472.06472 204.8
[M+H-H2O]+ 416.09882 192.8
[M+HCOO]- 478.09976 213.8
[M+CH3COO]- 492.11541 212.8
[M+Na-2H]- 454.07623 200.3
[M]+ 433.10101 209.6
[M]- 433.10211 209.6
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.