CID 71757929

5-chlorohexanoyl chloride

Structural Information

Molecular Formula

C₆H₁₀Cl₂O

SMILES

CC(CCCC(=O)Cl)Cl

InChI

InChI=1S/C6H10Cl2O/c1-5(7)3-2-4-6(8)9/h5H,2-4H2,1H3

InChIKey

XOMSOSIRNGNUSH-UHFFFAOYSA-N

Compound name

5-chlorohexanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 168.01086 Da
Monoisotopic Mass: 2.4
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]+	169.01814	131.0
[M+Na]+	191.00008	139.3
[M-H]-	167.00358	130.8
[M+NH4]+	186.04468	152.8
[M+K]+	206.97402	135.8
[M+H-H2O]+	151.00812	128.7
[M+HCOO]-	213.00906	143.8
[M+CH3COO]-	227.02471	178.8
[M+Na-2H]-	188.98553	134.7
[M]+	168.01031	134.4
[M]-	168.01141	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe