CID 510832

2,4-dioxo-4-(3-phenylsulfanyl-2-thienyl)butanoic acid

Structural Information

Molecular Formula
C14H10O4S2
SMILES
C1=CC=C(C=C1)SC2=C(SC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H10O4S2/c15-10(8-11(16)14(17)18)13-12(6-7-19-13)20-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKey
FJGWICXFBAJHGI-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(3-phenylsulfanylthiophen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

306.00204 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00932 169.0
[M+Na]+ 328.99126 175.7
[M-H]- 304.99476 174.3
[M+NH4]+ 324.03586 185.0
[M+K]+ 344.96520 171.0
[M+H-H2O]+ 288.99930 163.0
[M+HCOO]- 351.00024 180.2
[M+CH3COO]- 365.01589 197.0
[M+Na-2H]- 326.97671 166.0
[M]+ 306.00149 172.5
[M]- 306.00259 172.5
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