CID 9557837

478255-98-0

Structural Information

Molecular Formula
C16H13ClN4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClN4S/c1-11-3-2-4-13(9-11)15-19-20-16(22)21(15)18-10-12-5-7-14(17)8-6-12/h2-10H,1H3,(H,20,22)/b18-10+
InChIKey
OLQFGSARAPCWOJ-VCHYOVAHSA-N
Compound name
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.05493 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06221 175.0
[M+Na]+ 351.04415 187.0
[M-H]- 327.04765 182.0
[M+NH4]+ 346.08875 188.4
[M+K]+ 367.01809 177.9
[M+H-H2O]+ 311.05219 166.0
[M+HCOO]- 373.05313 188.6
[M+CH3COO]- 387.06878 186.3
[M+Na-2H]- 349.02960 175.6
[M]+ 328.05438 178.2
[M]- 328.05548 178.2
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.