CID 15955551

Schembl6814953

Structural Information

Molecular Formula
C22H19F2N3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCCC3=CC(=CC=C3)F)F
InChI
InChI=1S/C22H19F2N3OS/c23-16-5-3-4-15(14-16)12-13-25-22(29)27-18-10-8-17(9-11-18)26-21(28)19-6-1-2-7-20(19)24/h1-11,14H,12-13H2,(H,26,28)(H2,25,27,29)
InChIKey
SMCJVSMKMQPYFU-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[2-(3-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

411.1217 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12898 194.3
[M+Na]+ 434.11092 199.2
[M-H]- 410.11442 200.6
[M+NH4]+ 429.15552 203.8
[M+K]+ 450.08486 191.3
[M+H-H2O]+ 394.11896 182.5
[M+HCOO]- 456.11990 211.5
[M+CH3COO]- 470.13555 229.4
[M+Na-2H]- 432.09637 194.6
[M]+ 411.12115 191.4
[M]- 411.12225 191.4
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