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
3
Annotation Hits

3
References

388
Patents

147.05316 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.060436 128.4
[M+Na]+ 170.042378 135.5
[M-H]- 146.045884 129.0
[M+NH4]+ 165.086983 149.1
[M+K]+ 186.016318 132.4
[M+H-H2O]+ 130.050420 128.5
[M+HCOO]- 192.051361 153.6
[M+CH3COO]- 206.067011 168.3
[M+Na-2H]- 168.027826 135.6
[M]+ 147.05261142 129.7
[M]- 147.05370858 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