CID 2760275

134568-16-4

Structural Information

Molecular Formula
C8H8O3S
SMILES
COC(=O)CC(=O)C1=CC=CS1
InChI
InChI=1S/C8H8O3S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4H,5H2,1H3
InChIKey
DNCOUBWXEBETIP-UHFFFAOYSA-N
Compound name
methyl 3-oxo-3-thiophen-2-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

85
Patents

184.01941 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 138.9
[M+Na]+ 207.008628 146.9
[M-H]- 183.012134 143.1
[M+NH4]+ 202.053233 160.9
[M+K]+ 222.982568 145.9
[M+H-H2O]+ 167.016670 133.7
[M+HCOO]- 229.017611 158.3
[M+CH3COO]- 243.033261 177.5
[M+Na-2H]- 204.994076 139.6
[M]+ 184.01886142 143.1
[M]- 184.01995858 143.1
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

patents stripe