CID 667525

14132-84-4

Structural Information

Molecular Formula
C14H12N4S
SMILES
C1=CC=C(C=C1)NC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C14H12N4S/c19-14-17-16-13(15-11-7-3-1-4-8-11)18(14)12-9-5-2-6-10-12/h1-10H,(H,15,16)(H,17,19)
InChIKey
ADVANMXLTWBUFC-UHFFFAOYSA-N
Compound name
3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

16
Patents

268.07828 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08556 157.7
[M+Na]+ 291.06750 167.6
[M-H]- 267.07100 163.2
[M+NH4]+ 286.11210 171.5
[M+K]+ 307.04144 160.0
[M+H-H2O]+ 251.07554 148.8
[M+HCOO]- 313.07648 175.3
[M+CH3COO]- 327.09213 169.2
[M+Na-2H]- 289.05295 161.3
[M]+ 268.07773 156.6
[M]- 268.07883 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe