CID 4351999

1,2-dichloro-3-nitropropane

Structural Information

Molecular Formula

C₃H₅Cl₂NO₂

SMILES

C(C(CCl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C3H5Cl2NO2/c4-1-3(5)2-6(7)8/h3H,1-2H2

InChIKey

YPSGSWCFCUVEPL-UHFFFAOYSA-N

Compound name

1,2-dichloro-3-nitropropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 156.96973 Da
Monoisotopic Mass: 1.3
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	127.1
[M+Na]+	179.95895	135.1
[M-H]-	155.96245	126.7
[M+NH4]+	175.00355	148.3
[M+K]+	195.93289	128.9
[M+H-H2O]+	139.96699	129.8
[M+HCOO]-	201.96793	142.5
[M+CH3COO]-	215.98358	169.2
[M+Na-2H]-	177.94440	133.5
[M]+	156.96918	128.2
[M]-	156.97028	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe