CID 2760274

676348-57-5

Structural Information

Molecular Formula
C10H10O4S
SMILES
CC(=O)C(C(=O)C1=CC=CS1)C(=O)OC
InChI
InChI=1S/C10H10O4S/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,8H,1-2H3
InChIKey
ZSKFIXMFIWJQKD-UHFFFAOYSA-N
Compound name
methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.02998 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.037256 150.4
[M+Na]+ 249.019198 157.0
[M-H]- 225.022704 154.3
[M+NH4]+ 244.063803 170.3
[M+K]+ 264.993138 156.4
[M+H-H2O]+ 209.027240 144.9
[M+HCOO]- 271.028181 167.4
[M+CH3COO]- 285.043831 186.4
[M+Na-2H]- 247.004646 148.1
[M]+ 226.02943142 154.8
[M]- 226.03052858 154.8
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.