CID 25336

Beta-alanine, n-carboxymethyl-n-nitro-

Structural Information

Molecular Formula
C5H8N2O6
SMILES
C(CN(CC(=O)O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C5H8N2O6/c8-4(9)1-2-6(7(12)13)3-5(10)11/h1-3H2,(H,8,9)(H,10,11)
InChIKey
ZUXOPMBZRULHMW-UHFFFAOYSA-N
Compound name
3-[carboxymethyl(nitro)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.03824 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04552 134.2
[M+Na]+ 215.02746 139.2
[M-H]- 191.03096 133.2
[M+NH4]+ 210.07206 151.2
[M+K]+ 231.00140 136.5
[M+H-H2O]+ 175.03550 133.4
[M+HCOO]- 237.03644 157.4
[M+CH3COO]- 251.05209 175.7
[M+Na-2H]- 213.01291 139.2
[M]+ 192.03769 133.4
[M]- 192.03879 133.4
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.