CID 28860

2,2-dinitropropyl acrylate

Structural Information

Molecular Formula
C6H8N2O6
SMILES
CC(COC(=O)C=C)([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H8N2O6/c1-3-5(9)14-4-6(2,7(10)11)8(12)13/h3H,1,4H2,2H3
InChIKey
BGPPMVLBKMPVQR-UHFFFAOYSA-N
Compound name
2,2-dinitropropyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

66
Patents

204.03824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04552 158.2
[M+Na]+ 227.02746 167.1
[M-H]- 203.03096 161.3
[M+NH4]+ 222.07206 165.8
[M+K]+ 243.00140 161.2
[M+H-H2O]+ 187.03550 145.6
[M+HCOO]- 249.03644 176.7
[M+CH3COO]- 263.05209 172.7
[M+Na-2H]- 225.01291 150.5
[M]+ 204.03769 155.8
[M]- 204.03879 155.8
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