CID 29332

Methyl 4,4-dinitrobutanoate

Structural Information

Molecular Formula
C5H8N2O6
SMILES
COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3
InChIKey
OGBDJCLSUZCLLV-UHFFFAOYSA-N
Compound name
methyl 4,4-dinitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

192.03824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04552 139.0
[M+Na]+ 215.02746 144.5
[M-H]- 191.03096 159.8
[M+NH4]+ 210.07206 165.5
[M+K]+ 231.00140 137.8
[M+H-H2O]+ 175.03550 142.9
[M+HCOO]- 237.03644 173.2
[M+CH3COO]- 251.05209 171.6
[M+Na-2H]- 213.01291 145.9
[M]+ 192.03769 154.9
[M]- 192.03879 154.9
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