CID 6411108

5-chloro-1h-1,2,3-triazole-4-carbonitrile

Structural Information

Molecular Formula
C3HClN4
SMILES
C(#N)C1=NNN=C1Cl
InChI
InChI=1S/C3HClN4/c4-3-2(1-5)6-8-7-3/h(H,6,7,8)
InChIKey
FXURSNQKZJOZMH-UHFFFAOYSA-N
Compound name
5-chloro-2H-triazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

127.988976 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.99625 118.4
[M+Na]+ 150.97819 130.3
[M-H]- 126.98170 116.2
[M+NH4]+ 146.02280 136.0
[M+K]+ 166.95213 127.0
[M+H-H2O]+ 110.98624 104.5
[M+HCOO]- 172.98718 132.0
[M+CH3COO]- 187.00283 130.5
[M+Na-2H]- 148.96364 125.0
[M]+ 127.98843 113.0
[M]- 127.98952 113.0
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