CID 3796466

539811-30-8

Structural Information

Molecular Formula
C16H15ClN4S
SMILES
CC1=C(C=CC=C1Cl)NCC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C16H15ClN4S/c1-11-13(17)8-5-9-14(11)18-10-15-19-20-16(22)21(15)12-6-3-2-4-7-12/h2-9,18H,10H2,1H3,(H,20,22)
InChIKey
NTAMWTGWQVIDPR-UHFFFAOYSA-N
Compound name
3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0706 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07788 174.4
[M+Na]+ 353.05982 185.5
[M-H]- 329.06332 179.9
[M+NH4]+ 348.10442 187.0
[M+K]+ 369.03376 176.2
[M+H-H2O]+ 313.06786 165.7
[M+HCOO]- 375.06880 186.4
[M+CH3COO]- 389.08445 185.0
[M+Na-2H]- 351.04527 174.8
[M]+ 330.07005 176.6
[M]- 330.07115 176.6
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.