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]+ 255.104946 155.5
[M+Na]+ 277.086888 163.7
[M-H]- 253.090394 159.6
[M+NH4]+ 272.131493 173.8
[M+K]+ 293.060828 161.3
[M+H-H2O]+ 237.094930 149.3
[M+HCOO]- 299.095871 173.2
[M+CH3COO]- 313.111521 196.6
[M+Na-2H]- 275.072336 155.4
[M]+ 254.09712142 163.2
[M]- 254.09821858 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.