CID 720776

Ethyl 2-methoxy-4-(methylthio)benzoate

Structural Information

Molecular Formula
C11H14O3S
SMILES
CCOC(=O)C1=C(C=C(C=C1)SC)OC
InChI
InChI=1S/C11H14O3S/c1-4-14-11(12)9-6-5-8(15-3)7-10(9)13-2/h5-7H,4H2,1-3H3
InChIKey
RLAOLSFGNWRDJW-UHFFFAOYSA-N
Compound name
ethyl 2-methoxy-4-methylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

226.06636 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07364 147.6
[M+Na]+ 249.05558 155.9
[M-H]- 225.05908 151.8
[M+NH4]+ 244.10018 166.8
[M+K]+ 265.02952 154.0
[M+H-H2O]+ 209.06362 141.6
[M+HCOO]- 271.06456 166.1
[M+CH3COO]- 285.08021 188.8
[M+Na-2H]- 247.04103 149.1
[M]+ 226.06581 154.1
[M]- 226.06691 154.1
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

No patent data available for this compound.