CID 100993

59231-37-7

Structural Information

Molecular Formula

C₂₂H₄₄O₂

SMILES

CC(C)CCCCCCCCCCOC(=O)CC(C)CC(C)(C)C

InChI

InChI=1S/C22H44O2/c1-19(2)15-13-11-9-7-8-10-12-14-16-24-21(23)17-20(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3

InChIKey

WAYINTBTZWQNSN-UHFFFAOYSA-N

Compound name

11-methyldodecyl 3,5,5-trimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 8233
Patents: 340.33414 Da
Monoisotopic Mass: 8.9
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]+	341.341416	197.1
[M+Na]+	363.323358	198.0
[M-H]-	339.326864	195.1
[M+NH4]+	358.367963	211.1
[M+K]+	379.297298	195.8
[M+H-H2O]+	323.331400	190.7
[M+HCOO]-	385.332341	211.9
[M+CH3COO]-	399.347991	219.6
[M+Na-2H]-	361.308806	192.8
[M]+	340.33359142	204.2
[M]-	340.33468858	204.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe