CID 145712460

Ethyl 7-chloro-2,2-dimethylheptanoate

Structural Information

Molecular Formula

C₁₁H₂₁ClO₂

SMILES

CCOC(=O)C(C)(C)CCCCCCl

InChI

InChI=1S/C11H21ClO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3

InChIKey

SNKVTFNYCZVRJL-UHFFFAOYSA-N

Compound name

ethyl 7-chloro-2,2-dimethylheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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	152.0
[M+Na]+	243.11222	158.7
[M-H]-	219.11572	151.9
[M+NH4]+	238.15682	171.8
[M+K]+	259.08616	156.1
[M+H-H2O]+	203.12026	148.3
[M+HCOO]-	265.12120	168.0
[M+CH3COO]-	279.13685	189.6
[M+Na-2H]-	241.09767	155.6
[M]+	220.12245	158.1
[M]-	220.12355	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe