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

5
Annotation Hits: 0
References: 65
Patents: 204.03824 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.04552	149.5
[M+Na]+	227.02746	156.3
[M+NH4]+	222.07206	158.9
[M+K]+	243.00140	167.1
[M-H]-	203.03096	145.5
[M+Na-2H]-	225.01291	149.1
[M]+	204.03769	151.8
[M]-	204.03879	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe