CID 6452333

Isododecylbenzene

Structural Information

Molecular Formula

C₁₈H₃₀

SMILES

CC(C)CCCCCCCCCC1=CC=CC=C1

InChI

InChI=1S/C18H30/c1-17(2)13-9-6-4-3-5-7-10-14-18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3

InChIKey

WBULCZWMWLOUQW-UHFFFAOYSA-N

Compound name

10-methylundecylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 246.23476 Da
Monoisotopic Mass: 8.5
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]+	247.242036	166.0
[M+Na]+	269.223978	169.3
[M-H]-	245.227484	167.9
[M+NH4]+	264.268583	183.3
[M+K]+	285.197918	165.6
[M+H-H2O]+	229.232020	158.8
[M+HCOO]-	291.232961	186.5
[M+CH3COO]-	305.248611	199.5
[M+Na-2H]-	267.209426	168.0
[M]+	246.23421142	168.5
[M]-	246.23530858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe