CID 300774

P-(1-adamantyl)toluene

Structural Information

Molecular Formula
C17H22
SMILES
CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C17H22/c1-12-2-4-16(5-3-12)17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3
InChIKey
RFQXTZGKFOTWFL-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

276
Patents

226.17215 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.17943 153.2
[M+Na]+ 249.16137 155.7
[M-H]- 225.16487 151.9
[M+NH4]+ 244.20597 178.1
[M+K]+ 265.13531 150.6
[M+H-H2O]+ 209.16941 144.8
[M+HCOO]- 271.17035 160.5
[M+CH3COO]- 285.18600 162.0
[M+Na-2H]- 247.14682 163.1
[M]+ 226.17160 151.7
[M]- 226.17270 151.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.