CID 53959517

872701-04-7

Structural Information

Molecular Formula

C₆H₉N₃O₂

SMILES

C1=NNN=C1CCCC(=O)O

InChI

InChI=1S/C6H9N3O2/c10-6(11)3-1-2-5-4-7-9-8-5/h4H,1-3H2,(H,10,11)(H,7,8,9)

InChIKey

JJYUJRZNPOGWAM-UHFFFAOYSA-N

Compound name

4-(2H-triazol-4-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 155.06947 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	156.07675	132.1
[M+Na]+	178.05869	139.7
[M-H]-	154.06219	128.9
[M+NH4]+	173.10329	149.1
[M+K]+	194.03263	137.6
[M+H-H2O]+	138.06673	124.5
[M+HCOO]-	200.06767	151.0
[M+CH3COO]-	214.08332	169.4
[M+Na-2H]-	176.04414	137.1
[M]+	155.06892	130.8
[M]-	155.07002	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe