CID 75788

3,4-diethoxytoluene

Structural Information

Molecular Formula
C11H16O2
SMILES
CCOC1=C(C=C(C=C1)C)OCC
InChI
InChI=1S/C11H16O2/c1-4-12-10-7-6-9(3)8-11(10)13-5-2/h6-8H,4-5H2,1-3H3
InChIKey
ABJOFFUIJZDZBE-UHFFFAOYSA-N
Compound name
1,2-diethoxy-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

353
Patents

180.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.122316 138.2
[M+Na]+ 203.104258 146.7
[M-H]- 179.107764 142.3
[M+NH4]+ 198.148863 159.0
[M+K]+ 219.078198 145.5
[M+H-H2O]+ 163.112300 132.6
[M+HCOO]- 225.113241 162.7
[M+CH3COO]- 239.128891 183.7
[M+Na-2H]- 201.089706 144.1
[M]+ 180.11449142 142.6
[M]- 180.11558858 142.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe