CID 81556598

3-chloro-5-(1h-1,2,4-triazol-3-yl)aniline

Structural Information

Molecular Formula
C8H7ClN4
SMILES
C1=C(C=C(C=C1N)Cl)C2=NC=NN2
InChI
InChI=1S/C8H7ClN4/c9-6-1-5(2-7(10)3-6)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKey
DHFDPNIEWUXMQJ-UHFFFAOYSA-N
Compound name
3-chloro-5-(1H-1,2,4-triazol-5-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.03592 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04320 137.8
[M+Na]+ 217.02514 151.7
[M+NH4]+ 212.06974 145.8
[M+K]+ 232.99908 146.9
[M-H]- 193.02864 140.2
[M+Na-2H]- 215.01059 146.1
[M]+ 194.03537 140.6
[M]- 194.03647 140.6
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.