CID 2525996

2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid

Structural Information

Molecular Formula
C15H12FNO3S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC(=O)NC2=CC=C(C=C2)F
InChI
InChI=1S/C15H12FNO3S/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKey
SPNDUUNNSMVJOM-UHFFFAOYSA-N
Compound name
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0522 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05948 166.7
[M+Na]+ 328.04142 177.5
[M+NH4]+ 323.08602 173.2
[M+K]+ 344.01536 169.8
[M-H]- 304.04492 168.6
[M+Na-2H]- 326.02687 173.1
[M]+ 305.05165 169.0
[M]- 305.05275 169.0
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

No patent data available for this compound.