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
9
Annotation Hits

1291
References

2738
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 118.7
[M+Na]+ 142.01108 126.1
[M-H]- 118.01458 118.2
[M+NH4]+ 137.05568 139.6
[M+K]+ 157.98502 122.5
[M+H-H2O]+ 102.01912 119.3
[M+HCOO]- 164.02006 143.1
[M+CH3COO]- 178.03571 160.0
[M+Na-2H]- 139.99653 126.5
[M]+ 119.02131 117.4
[M]- 119.02241 117.4
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