CID 117620

1-aziridinepropanoic acid

Structural Information

Molecular Formula

SMILES

C1CN1CCC(=O)O

InChI

InChI=1S/C5H9NO2/c7-5(8)1-2-6-3-4-6/h1-4H2,(H,7,8)

InChIKey

XIVXINZIDLMMRF-UHFFFAOYSA-N

Compound name

3-(aziridin-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1177
Patents: 115.06333 Da
Monoisotopic Mass: -2.7
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]+	116.07061	125.7
[M+Na]+	138.05255	135.0
[M-H]-	114.05605	127.8
[M+NH4]+	133.09715	141.5
[M+K]+	154.02649	133.1
[M+H-H2O]+	98.060590	119.6
[M+HCOO]-	160.06153	147.2
[M+CH3COO]-	174.07718	170.3
[M+Na-2H]-	136.03800	131.9
[M]+	115.06278	128.0
[M]-	115.06388	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe