CID 3088999

1,3-di-p-tolyl-adamantane

Structural Information

Molecular Formula
C24H28
SMILES
CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C5=CC=C(C=C5)C
InChI
InChI=1S/C24H28/c1-17-3-7-21(8-4-17)23-12-19-11-20(13-23)15-24(14-19,16-23)22-9-5-18(2)6-10-22/h3-10,19-20H,11-16H2,1-2H3
InChIKey
JUIUSPLMFQGGKS-UHFFFAOYSA-N
Compound name
1,3-bis(4-methylphenyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

316.2191 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.22638 177.8
[M+Na]+ 339.20832 180.5
[M-H]- 315.21182 179.2
[M+NH4]+ 334.25292 200.4
[M+K]+ 355.18226 173.4
[M+H-H2O]+ 299.21636 165.5
[M+HCOO]- 361.21730 183.8
[M+CH3COO]- 375.23295 185.0
[M+Na-2H]- 337.19377 185.7
[M]+ 316.21855 176.3
[M]- 316.21965 176.3
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

patents stripe