CID 18094

1-chloro-1,1-dinitroethane

Structural Information

Molecular Formula

C₂H₃ClN₂O₄

SMILES

CC([N+](=O)[O-])([N+](=O)[O-])Cl

InChI

InChI=1S/C2H3ClN2O4/c1-2(3,4(6)7)5(8)9/h1H3

InChIKey

WCEVKBJRFBEDHR-UHFFFAOYSA-N

Compound name

1-chloro-1,1-dinitroethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 153.97813 Da
Monoisotopic Mass: 1.0
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]+	154.98541	126.9
[M+Na]+	176.96735	134.5
[M-H]-	152.97085	127.6
[M+NH4]+	172.01195	146.6
[M+K]+	192.94129	126.2
[M+H-H2O]+	136.97539	133.5
[M+HCOO]-	198.97633	147.8
[M+CH3COO]-	212.99198	163.3
[M+Na-2H]-	174.95280	137.9
[M]+	153.97758	125.6
[M]-	153.97868	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe