CID 496951

2-(3-chlorophenyl)-5-methyl-3-(m-tolylmethylsulfanyl)-3,4-dihydro-1,2,4-triazole

Structural Information

Molecular Formula
C17H18ClN3S
SMILES
CC1=CC(=CC=C1)CSC2N=C(NN2C3=CC(=CC=C3)Cl)C
InChI
InChI=1S/C17H18ClN3S/c1-12-5-3-6-14(9-12)11-22-17-19-13(2)20-21(17)16-8-4-7-15(18)10-16/h3-10,17H,11H2,1-2H3,(H,19,20)
InChIKey
SQFIFCSCFQKBQX-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-5-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,3-dihydro-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.091 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09828 175.9
[M+Na]+ 354.08022 186.2
[M-H]- 330.08372 180.9
[M+NH4]+ 349.12482 188.8
[M+K]+ 370.05416 177.7
[M+H-H2O]+ 314.08826 167.2
[M+HCOO]- 376.08920 185.0
[M+CH3COO]- 390.10485 186.1
[M+Na-2H]- 352.06567 174.0
[M]+ 331.09045 178.4
[M]- 331.09155 178.4
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.