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]+ 241.05290 155.3
[M+Na]+ 263.03484 161.1
[M-H]- 239.03834 157.3
[M+NH4]+ 258.07944 173.8
[M+K]+ 279.00878 158.8
[M+H-H2O]+ 223.04288 149.5
[M+HCOO]- 285.04382 171.4
[M+CH3COO]- 299.05947 186.6
[M+Na-2H]- 261.02029 153.1
[M]+ 240.04507 158.7
[M]- 240.04617 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.