CID 110651

5390-54-5

Structural Information

Molecular Formula
C7H11NO4
SMILES
CCC(COC(=O)C=C)[N+](=O)[O-]
InChI
InChI=1S/C7H11NO4/c1-3-6(8(10)11)5-12-7(9)4-2/h4,6H,2-3,5H2,1H3
InChIKey
KDDXAKYGDJGCLF-UHFFFAOYSA-N
Compound name
2-nitrobutyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

173.0688 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.076076 136.4
[M+Na]+ 196.058018 142.7
[M-H]- 172.061524 136.7
[M+NH4]+ 191.102623 155.8
[M+K]+ 212.031958 138.9
[M+H-H2O]+ 156.066060 136.2
[M+HCOO]- 218.067001 160.1
[M+CH3COO]- 232.082651 174.1
[M+Na-2H]- 194.043466 141.3
[M]+ 173.06825142 137.0
[M]- 173.06934858 137.0
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