CID 3088355

Benzoic acid, 3-methoxy-4-propoxythio-, o-ethyl ester

Structural Information

Molecular Formula
C13H18O3S
SMILES
CCCOC1=C(C(=C(C=C1)C(=O)S)CC)OC
InChI
InChI=1S/C13H18O3S/c1-4-8-16-11-7-6-10(13(14)17)9(5-2)12(11)15-3/h6-7H,4-5,8H2,1-3H3,(H,14,17)
InChIKey
RVHZEQAPVWWXID-UHFFFAOYSA-N
Compound name
2-ethyl-3-methoxy-4-propoxybenzenecarbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.09767 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10495 155.5
[M+Na]+ 277.08689 163.7
[M-H]- 253.09039 159.6
[M+NH4]+ 272.13149 173.8
[M+K]+ 293.06083 161.3
[M+H-H2O]+ 237.09493 149.3
[M+HCOO]- 299.09587 173.2
[M+CH3COO]- 313.11152 196.6
[M+Na-2H]- 275.07234 155.4
[M]+ 254.09712 163.2
[M]- 254.09822 163.2
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

No patent data available for this compound.