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]+ 227.03726 150.4
[M+Na]+ 249.01920 157.0
[M-H]- 225.02270 154.3
[M+NH4]+ 244.06380 170.3
[M+K]+ 264.99314 156.4
[M+H-H2O]+ 209.02724 144.9
[M+HCOO]- 271.02818 167.4
[M+CH3COO]- 285.04383 186.4
[M+Na-2H]- 247.00465 148.1
[M]+ 226.02943 154.8
[M]- 226.03053 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.