CID 74465

Ethyl 2,4,6-trimethylbenzoate

Structural Information

Molecular Formula
C12H16O2
SMILES
CCOC(=O)C1=C(C=C(C=C1C)C)C
InChI
InChI=1S/C12H16O2/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
InChIKey
ZXTXIZPSMQCYBN-UHFFFAOYSA-N
Compound name
ethyl 2,4,6-trimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

192.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 140.5
[M+Na]+ 215.10426 149.7
[M-H]- 191.10776 145.0
[M+NH4]+ 210.14886 161.1
[M+K]+ 231.07820 148.1
[M+H-H2O]+ 175.11230 135.2
[M+HCOO]- 237.11324 163.9
[M+CH3COO]- 251.12889 187.2
[M+Na-2H]- 213.08971 144.1
[M]+ 192.11449 144.3
[M]- 192.11559 144.3
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