CID 15954744

Schembl6811328

Structural Information

Molecular Formula
C21H17ClFN3OS
SMILES
CC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C21H17ClFN3OS/c1-13-6-7-16(12-18(13)22)26-21(28)25-15-10-8-14(9-11-15)24-20(27)17-4-2-3-5-19(17)23/h2-12H,1H3,(H,24,27)(H2,25,26,28)
InChIKey
KDORCFHEBHHIML-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

413.07648 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08376 194.7
[M+Na]+ 436.06570 201.6
[M-H]- 412.06920 203.0
[M+NH4]+ 431.11030 205.6
[M+K]+ 452.03964 193.1
[M+H-H2O]+ 396.07374 185.3
[M+HCOO]- 458.07468 208.8
[M+CH3COO]- 472.09033 228.6
[M+Na-2H]- 434.05115 194.8
[M]+ 413.07593 195.6
[M]- 413.07703 195.6
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