CID 747058

5-(4-methylphenyl)-4h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C9H10N4
SMILES
CC1=CC=C(C=C1)C2=NC(=NN2)N
InChI
InChI=1S/C9H10N4/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
InChIKey
OFNBXLBLUCECGY-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

174.09055 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09783 136.5
[M+Na]+ 197.07977 146.0
[M-H]- 173.08327 138.3
[M+NH4]+ 192.12437 153.5
[M+K]+ 213.05371 141.6
[M+H-H2O]+ 157.08781 128.1
[M+HCOO]- 219.08875 158.4
[M+CH3COO]- 233.10440 149.2
[M+Na-2H]- 195.06522 142.2
[M]+ 174.09000 133.5
[M]- 174.09110 133.5
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