CID 165720566

1-(3-chloropropyl)-1-isocyanatocyclopropane

Structural Information

Molecular Formula

C₇H₁₀ClNO

SMILES

C1CC1(CCCCl)N=C=O

InChI

InChI=1S/C7H10ClNO/c8-5-1-2-7(3-4-7)9-6-10/h1-5H2

InChIKey

ZWUYDAHUSHAMLM-UHFFFAOYSA-N

Compound name

1-(3-chloropropyl)-1-isocyanatocyclopropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 159.04509 Da
Monoisotopic Mass: 2.6
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]+	160.052366	131.9
[M+Na]+	182.034308	141.9
[M-H]-	158.037814	137.7
[M+NH4]+	177.078913	150.9
[M+K]+	198.008248	139.2
[M+H-H2O]+	142.042350	127.6
[M+HCOO]-	204.043291	153.9
[M+CH3COO]-	218.058941	182.4
[M+Na-2H]-	180.019756	140.1
[M]+	159.04454142	137.6
[M]-	159.04563858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.