CID 239

Beta-alanine

Structural Information

Molecular Formula
C3H7NO2
SMILES
C(CN)C(=O)O
InChI
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChIKey
UCMIRNVEIXFBKS-UHFFFAOYSA-N
Compound name
3-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3681
References

120247
Patents

89.047676 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 90.054952 114.9
[M+Na]+ 112.03689 123.7
[M+NH4]+ 107.08150 122.2
[M+K]+ 128.01083 120.2
[M-H]- 88.040400 113.7
[M+Na-2H]- 110.02234 118.0
[M]+ 89.047127 115.3
[M]- 89.048225 115.3
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