CID 15955744

Schembl6812233

Structural Information

Molecular Formula
C21H16FN3O3S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC=CC(=C3)C(=O)O)F
InChI
InChI=1S/C21H16FN3O3S/c22-18-7-2-1-6-17(18)19(26)23-14-8-10-15(11-9-14)24-21(29)25-16-5-3-4-13(12-16)20(27)28/h1-12H,(H,23,26)(H,27,28)(H2,24,25,29)
InChIKey
MATTXHSAGGJGDG-UHFFFAOYSA-N
Compound name
3-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

409.08963 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09691 193.0
[M+Na]+ 432.07885 197.2
[M-H]- 408.08235 199.6
[M+NH4]+ 427.12345 201.5
[M+K]+ 448.05279 190.8
[M+H-H2O]+ 392.08689 182.6
[M+HCOO]- 454.08783 209.6
[M+CH3COO]- 468.10348 226.5
[M+Na-2H]- 430.06430 193.4
[M]+ 409.08908 190.5
[M]- 409.09018 190.5
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