CID 510829

Schembl7818349

Structural Information

Molecular Formula
C15H11FO4S
SMILES
C1=CC(=CC=C1CC2=CC=C(S2)C(=O)CC(=O)C(=O)O)F
InChI
InChI=1S/C15H11FO4S/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6H,7-8H2,(H,19,20)
InChIKey
CRWSPYDTBBFVCM-UHFFFAOYSA-N
Compound name
4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

306.0362 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04348 167.5
[M+Na]+ 329.02542 174.7
[M-H]- 305.02892 172.0
[M+NH4]+ 324.07002 183.5
[M+K]+ 344.99936 170.7
[M+H-H2O]+ 289.03346 160.3
[M+HCOO]- 351.03440 182.9
[M+CH3COO]- 365.05005 199.3
[M+Na-2H]- 327.01087 164.2
[M]+ 306.03565 169.8
[M]- 306.03675 169.8
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.