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
9
Annotation Hits

3695
References

143136
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 115.3
[M+Na]+ 112.036894 122.5
[M-H]- 88.040400 114.1
[M+NH4]+ 107.081499 137.7
[M+K]+ 128.010834 122.5
[M+H-H2O]+ 72.044936 111.1
[M+HCOO]- 134.045877 138.6
[M+CH3COO]- 148.061527 163.4
[M+Na-2H]- 110.022342 121.2
[M]+ 89.04712742 113.2
[M]- 89.04822458 113.2
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