CID 93809

Propanoic acid, 3-chloro-, isooctyl ester

Structural Information

Molecular Formula

C₁₁H₂₁ClO₂

SMILES

CC(C)CCCCCOC(=O)CCCl

InChI

InChI=1S/C11H21ClO2/c1-10(2)6-4-3-5-9-14-11(13)7-8-12/h10H,3-9H2,1-2H3

InChIKey

KKDGZGXVTXSTLK-UHFFFAOYSA-N

Compound name

6-methylheptyl 3-chloropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 220.123 Da
Monoisotopic Mass: 3.8
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	152.4
[M+Na]+	243.112218	158.4
[M-H]-	219.115724	152.0
[M+NH4]+	238.156823	172.0
[M+K]+	259.086158	155.8
[M+H-H2O]+	203.120260	148.1
[M+HCOO]-	265.121201	168.9
[M+CH3COO]-	279.136851	190.1
[M+Na-2H]-	241.097666	154.0
[M]+	220.12245142	158.3
[M]-	220.12354858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe