CID 285882

1,2-bis(3,5-dimethylphenyl)ethane

Structural Information

Molecular Formula
C18H22
SMILES
CC1=CC(=CC(=C1)CCC2=CC(=CC(=C2)C)C)C
InChI
InChI=1S/C18H22/c1-13-7-14(2)10-17(9-13)5-6-18-11-15(3)8-16(4)12-18/h7-12H,5-6H2,1-4H3
InChIKey
ZKHPOZWEBHHMQY-UHFFFAOYSA-N
Compound name
1-[2-(3,5-dimethylphenyl)ethyl]-3,5-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

238.17215 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.17943 155.8
[M+Na]+ 261.16137 164.6
[M-H]- 237.16487 163.0
[M+NH4]+ 256.20597 174.4
[M+K]+ 277.13531 159.9
[M+H-H2O]+ 221.16941 148.8
[M+HCOO]- 283.17035 178.9
[M+CH3COO]- 297.18600 198.7
[M+Na-2H]- 259.14682 159.0
[M]+ 238.17160 157.9
[M]- 238.17270 157.9
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