CID 5825729

Einecs 243-926-2

Structural Information

Molecular Formula
C10H14O4S
SMILES
CCOC(=O)/C=C/S/C=C/C(=O)OCC
InChI
InChI=1S/C10H14O4S/c1-3-13-9(11)5-7-15-8-6-10(12)14-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKey
WXIVZEGISIHXKT-KQQUZDAGSA-N
Compound name
ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.06128 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06856 151.7
[M+Na]+ 253.05050 157.9
[M-H]- 229.05400 151.7
[M+NH4]+ 248.09510 170.1
[M+K]+ 269.02444 155.8
[M+H-H2O]+ 213.05854 146.1
[M+HCOO]- 275.05948 168.5
[M+CH3COO]- 289.07513 186.3
[M+Na-2H]- 251.03595 151.2
[M]+ 230.06073 158.0
[M]- 230.06183 158.0
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.