CID 5064432

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

Structural Information

Molecular Formula
C8H7ClN4
SMILES
C1=CC=C(C(=C1)C2=NC(=NN2)N)Cl
InChI
InChI=1S/C8H7ClN4/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
InChIKey
LVSNWMVOAUEVKU-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

194.03592 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.043196 138.6
[M+Na]+ 217.025138 149.1
[M-H]- 193.028644 140.0
[M+NH4]+ 212.069743 155.5
[M+K]+ 232.999078 143.2
[M+H-H2O]+ 177.033180 130.5
[M+HCOO]- 239.034121 155.9
[M+CH3COO]- 253.049771 151.1
[M+Na-2H]- 215.010586 144.2
[M]+ 194.03537142 136.9
[M]- 194.03646858 136.9
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