CID 6450715

3-(1,3-benzodioxol-5-yl)-2-propenethioic acid o-ethyl ester

Structural Information

Molecular Formula
C12H12O3S
SMILES
CCOC(=S)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C12H12O3S/c1-2-13-12(16)6-4-9-3-5-10-11(7-9)15-8-14-10/h3-7H,2,8H2,1H3/b6-4+
InChIKey
SQYGWABCYSWYMD-GQCTYLIASA-N
Compound name
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.05072 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.057996 151.4
[M+Na]+ 259.039938 159.8
[M-H]- 235.043444 157.4
[M+NH4]+ 254.084543 170.3
[M+K]+ 275.013878 158.9
[M+H-H2O]+ 219.047980 146.7
[M+HCOO]- 281.048921 167.7
[M+CH3COO]- 295.064571 187.1
[M+Na-2H]- 257.025386 154.7
[M]+ 236.05017142 156.6
[M]- 236.05126858 156.6
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

No patent data available for this compound.