CID 5019940

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

Structural Information

Molecular Formula
C8H7ClN4
SMILES
C1=CC(=C(C=C1Cl)N)N2C=NC=N2
InChI
InChI=1S/C8H7ClN4/c9-6-1-2-8(7(10)3-6)13-5-11-4-12-13/h1-5H,10H2
InChIKey
HJSKDFBSZMCRAJ-UHFFFAOYSA-N
Compound name
5-chloro-2-(1,2,4-triazol-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

194.03592 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.043196 138.2
[M+Na]+ 217.025138 149.1
[M-H]- 193.028644 141.0
[M+NH4]+ 212.069743 155.8
[M+K]+ 232.999078 144.2
[M+H-H2O]+ 177.033180 129.8
[M+HCOO]- 239.034121 157.0
[M+CH3COO]- 253.049771 151.5
[M+Na-2H]- 215.010586 144.2
[M]+ 194.03537142 138.4
[M]- 194.03646858 138.4
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

patents stripe