CID 11401331

M-benzyl-o-xylol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

572
Patents

196.1252 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.13248 143.0
[M+Na]+ 219.11442 151.3
[M-H]- 195.11792 150.0
[M+NH4]+ 214.15902 162.8
[M+K]+ 235.08836 147.2
[M+H-H2O]+ 179.12246 136.3
[M+HCOO]- 241.12340 167.2
[M+CH3COO]- 255.13905 187.4
[M+Na-2H]- 217.09987 149.4
[M]+ 196.12465 143.3
[M]- 196.12575 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