CID 1678

3-nitropropionic acid

Structural Information

Molecular Formula
C3H5NO4
SMILES
C(C[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
InChIKey
WBLZUCOIBUDNBV-UHFFFAOYSA-N
Compound name
3-nitropropanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1285
References

2369
Patents

119.02186 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.02914 118.9
[M+Na]+ 142.01108 129.0
[M+NH4]+ 137.05568 125.7
[M+K]+ 157.98502 128.3
[M-H]- 118.01458 118.0
[M+Na-2H]- 139.99653 121.6
[M]+ 119.02131 119.6
[M]- 119.02241 119.6
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