CID 22385

2-phenylhexane

Structural Information

Molecular Formula
C12H18
SMILES
CCCCC(C)C1=CC=CC=C1
InChI
InChI=1S/C12H18/c1-3-4-8-11(2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKey
CYBSWFUWEZFKNJ-UHFFFAOYSA-N
Compound name
hexan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1326
Patents

162.14085 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.148126 137.9
[M+Na]+ 185.130068 143.8
[M-H]- 161.133574 141.0
[M+NH4]+ 180.174673 158.7
[M+K]+ 201.104008 141.7
[M+H-H2O]+ 145.138110 132.1
[M+HCOO]- 207.139051 160.5
[M+CH3COO]- 221.154701 181.5
[M+Na-2H]- 183.115516 143.4
[M]+ 162.14030142 138.3
[M]- 162.14139858 138.3
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