CID 139495

2-benzyl-1,4-dimethylbenzene

Structural Information

Molecular Formula
C15H16
SMILES
CC1=CC(=C(C=C1)C)CC2=CC=CC=C2
InChI
InChI=1S/C15H16/c1-12-8-9-13(2)15(10-12)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKey
LJBGURBFHJJQQU-UHFFFAOYSA-N
Compound name
2-benzyl-1,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

355
Patents

196.1252 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.132476 143.0
[M+Na]+ 219.114418 151.3
[M-H]- 195.117924 150.0
[M+NH4]+ 214.159023 162.8
[M+K]+ 235.088358 147.2
[M+H-H2O]+ 179.122460 136.3
[M+HCOO]- 241.123401 167.2
[M+CH3COO]- 255.139051 187.4
[M+Na-2H]- 217.099866 149.4
[M]+ 196.12465142 143.3
[M]- 196.12574858 143.3
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