CID 547825

Methyl 3-nitropropanoate

Structural Information

Molecular Formula
C4H7NO4
SMILES
COC(=O)CC[N+](=O)[O-]
InChI
InChI=1S/C4H7NO4/c1-9-4(6)2-3-5(7)8/h2-3H2,1H3
InChIKey
PVOVDKWDSQCJAA-UHFFFAOYSA-N
Compound name
methyl 3-nitropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

52
Patents

133.0375 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.04478 123.5
[M+Na]+ 156.02672 131.0
[M-H]- 132.03022 124.3
[M+NH4]+ 151.07132 144.7
[M+K]+ 172.00066 128.2
[M+H-H2O]+ 116.03476 123.8
[M+HCOO]- 178.03570 149.1
[M+CH3COO]- 192.05135 165.3
[M+Na-2H]- 154.01217 131.3
[M]+ 133.03695 124.5
[M]- 133.03805 124.5
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