CID 2915935

24090-18-4

Structural Information

Molecular Formula
C11H12O4S
SMILES
C1=CSC(=C1)C(=O)CCC(=O)CCC(=O)O
InChI
InChI=1S/C11H12O4S/c12-8(4-6-11(14)15)3-5-9(13)10-2-1-7-16-10/h1-2,7H,3-6H2,(H,14,15)
InChIKey
YVUGOXHLJJWQFP-UHFFFAOYSA-N
Compound name
4,7-dioxo-7-thiophen-2-ylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.04562 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.052896 155.3
[M+Na]+ 263.034838 161.1
[M-H]- 239.038344 157.3
[M+NH4]+ 258.079443 173.8
[M+K]+ 279.008778 158.8
[M+H-H2O]+ 223.042880 149.5
[M+HCOO]- 285.043821 171.4
[M+CH3COO]- 299.059471 186.6
[M+Na-2H]- 261.020286 153.1
[M]+ 240.04507142 158.7
[M]- 240.04616858 158.7
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.