CID 3684842

1,3-dimethyl-5-(1-phenylethyl)benzene

Structural Information

Molecular Formula
C16H18
SMILES
CC1=CC(=CC(=C1)C(C)C2=CC=CC=C2)C
InChI
InChI=1S/C16H18/c1-12-9-13(2)11-16(10-12)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3
InChIKey
LVUFHDXEVLCSII-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-(1-phenylethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

210.14085 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.14813 147.7
[M+Na]+ 233.13007 155.2
[M-H]- 209.13357 154.7
[M+NH4]+ 228.17467 166.8
[M+K]+ 249.10401 151.4
[M+H-H2O]+ 193.13811 140.9
[M+HCOO]- 255.13905 170.6
[M+CH3COO]- 269.15470 191.3
[M+Na-2H]- 231.11552 152.3
[M]+ 210.14030 147.7
[M]- 210.14140 147.7
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

patents stripe