CID 3863898

59086-25-8

Structural Information

Molecular Formula
C10H12O3S
SMILES
CCOC(=O)CCC(=O)C1=CC=CS1
InChI
InChI=1S/C10H12O3S/c1-2-13-10(12)6-5-8(11)9-4-3-7-14-9/h3-4,7H,2,5-6H2,1H3
InChIKey
RJEMGPWSHASQJF-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-4-thiophen-2-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

212.05072 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.057996 148.1
[M+Na]+ 235.039938 155.2
[M-H]- 211.043444 151.8
[M+NH4]+ 230.084543 169.0
[M+K]+ 251.013878 153.7
[M+H-H2O]+ 195.047980 142.4
[M+HCOO]- 257.048921 166.8
[M+CH3COO]- 271.064571 183.5
[M+Na-2H]- 233.025386 147.8
[M]+ 212.05017142 153.0
[M]- 212.05126858 153.0
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

patents stripe