CID 4401409

477332-97-1

Structural Information

Molecular Formula
C23H20ClN3S
SMILES
CC1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H20ClN3S/c1-16-3-7-18(8-4-16)15-28-23-26-25-22(19-9-11-20(24)12-10-19)27(23)21-13-5-17(2)6-14-21/h3-14H,15H2,1-2H3
InChIKey
ZQXUTGINLOARTO-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.10666 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.11394 197.1
[M+Na]+ 428.09588 208.5
[M-H]- 404.09938 206.7
[M+NH4]+ 423.14048 207.4
[M+K]+ 444.06982 198.8
[M+H-H2O]+ 388.10392 186.3
[M+HCOO]- 450.10486 208.4
[M+CH3COO]- 464.12051 207.1
[M+Na-2H]- 426.08133 195.1
[M]+ 405.10611 202.6
[M]- 405.10721 202.6
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.