CID 11750

1-chloro-1-nitropropane

Structural Information

Molecular Formula

C₃H₆ClNO₂

SMILES

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

InChI

InChI=1S/C3H6ClNO2/c1-2-3(4)5(6)7/h3H,2H2,1H3

InChIKey

XEKUXTMJEFPWCG-UHFFFAOYSA-N

Compound name

1-chloro-1-nitropropane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 103
Patents: 123.008705 Da
Monoisotopic Mass: 1.6
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]+	124.01598	120.4
[M+Na]+	145.99792	128.5
[M-H]-	122.00143	120.9
[M+NH4]+	141.04253	142.8
[M+K]+	161.97186	123.7
[M+H-H2O]+	106.00596	122.3
[M+HCOO]-	168.00691	141.0
[M+CH3COO]-	182.02256	164.1
[M+Na-2H]-	143.98337	127.8
[M]+	123.00816	120.7
[M]-	123.00925	120.7

Literature stripe

literature stripe

Patent stripe

patents stripe