CID 14109

Hexylbenzene

Structural Information

Molecular Formula
C12H18
SMILES
CCCCCCC1=CC=CC=C1
InChI
InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
InChIKey
LTEQMZWBSYACLV-UHFFFAOYSA-N
Compound name
hexylbenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

108
References

33327
Patents

162.14085 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.14813 137.4
[M+Na]+ 185.13007 143.6
[M-H]- 161.13357 140.5
[M+NH4]+ 180.17467 158.3
[M+K]+ 201.10401 141.1
[M+H-H2O]+ 145.13811 131.6
[M+HCOO]- 207.13905 161.1
[M+CH3COO]- 221.15470 180.7
[M+Na-2H]- 183.11552 144.2
[M]+ 162.14030 138.5
[M]- 162.14140 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe