CID 23208289

Isocetyl ethylhexanoate

Structural Information

Molecular Formula

C₂₄H₄₈O₂

SMILES

CCCCC(CC)C(=O)OCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C24H48O2/c1-5-7-20-23(6-2)24(25)26-21-18-16-14-12-10-8-9-11-13-15-17-19-22(3)4/h22-23H,5-21H2,1-4H3

InChIKey

PHTZMGCAFZLFOL-UHFFFAOYSA-N

Compound name

14-methylpentadecyl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 487
Patents: 368.36542 Da
Monoisotopic Mass: 10.4
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]+	369.372696	207.5
[M+Na]+	391.354638	206.9
[M-H]-	367.358144	204.6
[M+NH4]+	386.399243	220.0
[M+K]+	407.328578	203.7
[M+H-H2O]+	351.362680	199.8
[M+HCOO]-	413.363621	223.0
[M+CH3COO]-	427.379271	225.7
[M+Na-2H]-	389.340086	201.1
[M]+	368.36487142	215.8
[M]-	368.36596858	215.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe