CID 3034397

2,3-dibenzyltoluene

Structural Information

Molecular Formula
C21H20
SMILES
CC1=C(C(=CC=C1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C21H20/c1-17-9-8-14-20(15-18-10-4-2-5-11-18)21(17)16-19-12-6-3-7-13-19/h2-14H,15-16H2,1H3
InChIKey
PKQYSCBUFZOAPE-UHFFFAOYSA-N
Compound name
1,2-dibenzyl-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

4143
Patents

272.1565 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.16378 165.4
[M+Na]+ 295.14572 172.3
[M-H]- 271.14922 174.7
[M+NH4]+ 290.19032 181.3
[M+K]+ 311.11966 166.0
[M+H-H2O]+ 255.15376 156.4
[M+HCOO]- 317.15470 188.7
[M+CH3COO]- 331.17035 177.3
[M+Na-2H]- 293.13117 170.7
[M]+ 272.15595 164.9
[M]- 272.15705 164.9
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