CID 61145

1,1-dichloro-1-nitropropane

Structural Information

Molecular Formula

C₃H₅Cl₂NO₂

SMILES

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

InChI

InChI=1S/C3H5Cl2NO2/c1-2-3(4,5)6(7)8/h2H2,1H3

InChIKey

DNYOTMDPSXBJRJ-UHFFFAOYSA-N

Compound name

1,1-dichloro-1-nitropropane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 156.96973 Da
Monoisotopic Mass: 2.2
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]+	157.97701	127.2
[M+Na]+	179.95895	135.9
[M-H]-	155.96245	127.2
[M+NH4]+	175.00355	148.6
[M+K]+	195.93289	129.6
[M+H-H2O]+	139.96699	130.3
[M+HCOO]-	201.96793	142.1
[M+CH3COO]-	215.98358	168.6
[M+Na-2H]-	177.94440	135.8
[M]+	156.96918	128.4
[M]-	156.97028	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe