CID 86643

17977-11-6

Structural Information

Molecular Formula
C8H13NO4
SMILES
CCC(COC(=O)C(=C)C)[N+](=O)[O-]
InChI
InChI=1S/C8H13NO4/c1-4-7(9(11)12)5-13-8(10)6(2)3/h7H,2,4-5H2,1,3H3
InChIKey
DOEOZIKIOFMZJE-UHFFFAOYSA-N
Compound name
2-nitrobutyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

187.08446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.09174 140.7
[M+Na]+ 210.07368 146.4
[M-H]- 186.07718 140.9
[M+NH4]+ 205.11828 159.5
[M+K]+ 226.04762 142.8
[M+H-H2O]+ 170.08172 140.4
[M+HCOO]- 232.08266 163.1
[M+CH3COO]- 246.09831 177.9
[M+Na-2H]- 208.05913 143.9
[M]+ 187.08391 141.0
[M]- 187.08501 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe