CID 13913710

109232-37-3

Structural Information

Molecular Formula

C₁₁H₂₁ClO₂

SMILES

CC(C)COC(=O)C(C)(C)CCCCl

InChI

InChI=1S/C11H21ClO2/c1-9(2)8-14-10(13)11(3,4)6-5-7-12/h9H,5-8H2,1-4H3

InChIKey

KPAZLWVDWUAYII-UHFFFAOYSA-N

Compound name

2-methylpropyl 5-chloro-2,2-dimethylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 220.123 Da
Monoisotopic Mass: 3.6
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]+	221.13028	151.4
[M+Na]+	243.11222	157.8
[M-H]-	219.11572	151.4
[M+NH4]+	238.15682	171.1
[M+K]+	259.08616	155.7
[M+H-H2O]+	203.12026	147.8
[M+HCOO]-	265.12120	166.4
[M+CH3COO]-	279.13685	190.4
[M+Na-2H]-	241.09767	153.8
[M]+	220.12245	156.9
[M]-	220.12355	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe