CID 39149

1,2,3-triethylbenzene

Structural Information

Molecular Formula
C12H18
SMILES
CCC1=C(C(=CC=C1)CC)CC
InChI
InChI=1S/C12H18/c1-4-10-8-7-9-11(5-2)12(10)6-3/h7-9H,4-6H2,1-3H3
InChIKey
VIDOPANCAUPXNH-UHFFFAOYSA-N
Compound name
1,2,3-triethylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7033
Patents

162.14085 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.14813 136.7
[M+Na]+ 185.13007 151.0
[M+NH4]+ 180.17467 146.6
[M+K]+ 201.10401 142.5
[M-H]- 161.13357 140.3
[M+Na-2H]- 183.11552 144.5
[M]+ 162.14030 139.9
[M]- 162.14140 139.9
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