CID 590292

1,2-diethyl-3,4-dimethylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

162.14085 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.148126 134.8
[M+Na]+ 185.130068 143.9
[M-H]- 161.133574 139.1
[M+NH4]+ 180.174673 156.8
[M+K]+ 201.104008 141.5
[M+H-H2O]+ 145.138110 129.8
[M+HCOO]- 207.139051 158.5
[M+CH3COO]- 221.154701 184.0
[M+Na-2H]- 183.115516 139.7
[M]+ 162.14030142 137.1
[M]- 162.14139858 137.1
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