CID 9974633

147027-64-3

Structural Information

Molecular Formula
C14H8F2O4S2
SMILES
C1=CC(=C(C(=C1)SSC2=CC=CC(=C2C(=O)O)F)C(=O)O)F
InChI
InChI=1S/C14H8F2O4S2/c15-7-3-1-5-9(11(7)13(17)18)21-22-10-6-2-4-8(16)12(10)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKey
QEONSZINEMHFPH-UHFFFAOYSA-N
Compound name
2-[(2-carboxy-3-fluorophenyl)disulfanyl]-6-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

341.98322 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.99050 166.8
[M+Na]+ 364.97244 175.0
[M-H]- 340.97594 168.2
[M+NH4]+ 360.01704 179.2
[M+K]+ 380.94638 168.1
[M+H-H2O]+ 324.98048 158.4
[M+HCOO]- 386.98142 174.2
[M+CH3COO]- 400.99707 203.7
[M+Na-2H]- 362.95789 164.3
[M]+ 341.98267 167.8
[M]- 341.98377 167.8
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

patents stripe