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

272
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 153.8
[M+Na]+ 249.16137 166.6
[M+NH4]+ 244.20597 168.7
[M+K]+ 265.13531 154.5
[M-H]- 225.16487 155.9
[M+Na-2H]- 247.14682 155.0
[M]+ 226.17160 156.6
[M]- 226.17270 156.6
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

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