CID 228760

Nonyl chloroacetate

Structural Information

Molecular Formula

C₁₁H₂₁ClO₂

SMILES

CCCCCCCCCOC(=O)CCl

InChI

InChI=1S/C11H21ClO2/c1-2-3-4-5-6-7-8-9-14-11(13)10-12/h2-10H2,1H3

InChIKey

OKWGMWNSHCOYJE-UHFFFAOYSA-N

Compound name

nonyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 220.123 Da
Monoisotopic Mass: 4.6
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]+	221.130276	152.3
[M+Na]+	243.112218	158.5
[M-H]-	219.115724	151.8
[M+NH4]+	238.156823	171.9
[M+K]+	259.086158	155.5
[M+H-H2O]+	203.120260	147.9
[M+HCOO]-	265.121201	169.8
[M+CH3COO]-	279.136851	189.3
[M+Na-2H]-	241.097666	155.1
[M]+	220.12245142	158.8
[M]-	220.12354858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe