CID 3325078

2-hydroxy-3-nitropropionate

Structural Information

Molecular Formula
C3H5NO5
SMILES
C(C(C(=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C3H5NO5/c5-2(3(6)7)1-4(8)9/h2,5H,1H2,(H,6,7)
InChIKey
XUBFCGLROXDUOV-UHFFFAOYSA-N
Compound name
2-hydroxy-3-nitropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

135.01677 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.02405 121.2
[M+Na]+ 158.00599 127.7
[M-H]- 134.00949 119.2
[M+NH4]+ 153.05059 140.5
[M+K]+ 173.97993 124.2
[M+H-H2O]+ 118.01403 121.7
[M+HCOO]- 180.01497 143.3
[M+CH3COO]- 194.03062 160.1
[M+Na-2H]- 155.99144 127.4
[M]+ 135.01622 118.7
[M]- 135.01732 118.7
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