CID 81573

7149-34-0

Structural Information

Molecular Formula

C₁₈H₃₀O₂

SMILES

CCC(=O)OC(C)(CCC=C(C)CCC=C(C)C)C=C

InChI

InChI=1S/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3

InChIKey

NPSBIIPKEQTFPA-UHFFFAOYSA-N

Compound name

3,7,11-trimethyldodeca-1,6,10-trien-3-yl propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2
Patents: 278.22458 Da
Monoisotopic Mass: 5.6
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]+	279.231856	173.0
[M+Na]+	301.213798	176.6
[M-H]-	277.217304	172.0
[M+NH4]+	296.258403	189.3
[M+K]+	317.187738	173.6
[M+H-H2O]+	261.221840	167.7
[M+HCOO]-	323.222781	189.8
[M+CH3COO]-	337.238431	204.4
[M+Na-2H]-	299.199246	171.1
[M]+	278.22403142	176.4
[M]-	278.22512858	176.4

Literature stripe

literature stripe

Patent stripe

patents stripe