CID 5272236

2-fluoro-n-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methyl-phenyl]benzamide

Structural Information

Molecular Formula
C23H21F2N3OS
SMILES
CC1=C(C=CC(=C1)NC(=S)NC(C)C2=CC=C(C=C2)F)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C23H21F2N3OS/c1-14-13-18(27-23(30)26-15(2)16-7-9-17(24)10-8-16)11-12-21(14)28-22(29)19-5-3-4-6-20(19)25/h3-13,15H,1-2H3,(H,28,29)(H2,26,27,30)
InChIKey
PDCXXGAUIABRGY-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
Patents

425.13733 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14461 199.7
[M+Na]+ 448.12655 204.6
[M-H]- 424.13005 206.3
[M+NH4]+ 443.17115 208.8
[M+K]+ 464.10049 197.3
[M+H-H2O]+ 408.13459 188.1
[M+HCOO]- 470.13553 215.4
[M+CH3COO]- 484.15118 234.5
[M+Na-2H]- 446.11200 197.7
[M]+ 425.13678 197.1
[M]- 425.13788 197.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe