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 138.6
[M+Na]+ 217.02514 149.1
[M-H]- 193.02864 140.0
[M+NH4]+ 212.06974 155.5
[M+K]+ 232.99908 143.2
[M+H-H2O]+ 177.03318 130.5
[M+HCOO]- 239.03412 155.9
[M+CH3COO]- 253.04977 151.1
[M+Na-2H]- 215.01059 144.2
[M]+ 194.03537 136.9
[M]- 194.03647 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.