CID 39149

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
5
Annotation Hits

0
References

9779
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 135.8
[M+Na]+ 185.13007 144.0
[M-H]- 161.13357 139.7
[M+NH4]+ 180.17467 157.4
[M+K]+ 201.10401 141.5
[M+H-H2O]+ 145.13811 130.5
[M+HCOO]- 207.13905 159.5
[M+CH3COO]- 221.15470 182.8
[M+Na-2H]- 183.11552 141.3
[M]+ 162.14030 137.7
[M]- 162.14140 137.7
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