CID 121552256

1-(4-aminobutyl)-1h-1,2,3-triazole-4-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C7H12N4O2
SMILES
C1=C(N=NN1CCCCN)C(=O)O
InChI
InChI=1S/C7H12N4O2/c8-3-1-2-4-11-5-6(7(12)13)9-10-11/h5H,1-4,8H2,(H,12,13)
InChIKey
AUJSXYVRDHPBCH-UHFFFAOYSA-N
Compound name
1-(4-aminobutyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.09602 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.10330 139.5
[M+Na]+ 207.08524 147.1
[M-H]- 183.08874 137.4
[M+NH4]+ 202.12984 155.8
[M+K]+ 223.05918 145.2
[M+H-H2O]+ 167.09328 131.4
[M+HCOO]- 229.09422 160.0
[M+CH3COO]- 243.10987 180.5
[M+Na-2H]- 205.07069 143.2
[M]+ 184.09547 139.1
[M]- 184.09657 139.1
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.