CID 25604

Methyl 4-nitrobutyrate

Structural Information

Molecular Formula
C5H9NO4
SMILES
COC(=O)CCC[N+](=O)[O-]
InChI
InChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3
InChIKey
UBSPKGKFFQKZJB-UHFFFAOYSA-N
Compound name
methyl 4-nitrobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

379
Patents

147.05316 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.06044 128.4
[M+Na]+ 170.04238 135.5
[M-H]- 146.04588 129.0
[M+NH4]+ 165.08698 149.1
[M+K]+ 186.01632 132.4
[M+H-H2O]+ 130.05042 128.5
[M+HCOO]- 192.05136 153.6
[M+CH3COO]- 206.06701 168.3
[M+Na-2H]- 168.02783 135.6
[M]+ 147.05261 129.7
[M]- 147.05371 129.7
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