CID 20444

(cyclohexylmethyl)benzene

Structural Information

Molecular Formula
C13H18
SMILES
C1CCC(CC1)CC2=CC=CC=C2
InChI
InChI=1S/C13H18/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKey
AHHIZGRCBJEBIX-UHFFFAOYSA-N
Compound name
cyclohexylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3403
Patents

174.14085 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.148126 139.6
[M+Na]+ 197.130068 143.6
[M-H]- 173.133574 145.1
[M+NH4]+ 192.174673 159.3
[M+K]+ 213.104008 140.6
[M+H-H2O]+ 157.138110 132.7
[M+HCOO]- 219.139051 160.1
[M+CH3COO]- 233.154701 180.2
[M+Na-2H]- 195.115516 145.3
[M]+ 174.14030142 134.0
[M]- 174.14139858 134.0
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