CID 22169183

Isooctyl laurate

Structural Information

Molecular Formula

C₂₀H₄₀O₂

SMILES

CCCCCCCCCCCC(=O)OCCCCCC(C)C

InChI

InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-14-17-20(21)22-18-15-12-13-16-19(2)3/h19H,4-18H2,1-3H3

InChIKey

UNOGLHIYPXTOGD-UHFFFAOYSA-N

Compound name

6-methylheptyl dodecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 252
Patents: 312.30283 Da
Monoisotopic Mass: 8.4
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]+	313.310106	188.9
[M+Na]+	335.292048	190.3
[M-H]-	311.295554	186.8
[M+NH4]+	330.336653	203.8
[M+K]+	351.265988	187.6
[M+H-H2O]+	295.300090	181.9
[M+HCOO]-	357.301031	206.8
[M+CH3COO]-	371.316681	213.2
[M+Na-2H]-	333.277496	185.9
[M]+	312.30228142	196.4
[M]-	312.30337858	196.4

Literature stripe

literature stripe

Patent stripe

patents stripe