CID 3033855

(1-phenylethyl)xylene

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

4
References

5853
Patents

210.14085 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.148126 147.7
[M+Na]+ 233.130068 155.2
[M-H]- 209.133574 154.7
[M+NH4]+ 228.174673 166.8
[M+K]+ 249.104008 151.4
[M+H-H2O]+ 193.138110 140.9
[M+HCOO]- 255.139051 170.5
[M+CH3COO]- 269.154701 191.3
[M+Na-2H]- 231.115516 152.3
[M]+ 210.14030142 147.7
[M]- 210.14139858 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

literature stripe

Patent stripe

patents stripe