CID 15955729

Schembl6816746

Structural Information

Molecular Formula
C20H14BrClFN3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)Br)Cl)F
InChI
InChI=1S/C20H14BrClFN3OS/c21-16-10-9-14(11-17(16)22)26-20(28)25-13-7-5-12(6-8-13)24-19(27)15-3-1-2-4-18(15)23/h1-11H,(H,24,27)(H2,25,26,28)
InChIKey
KOHNKJILNJBMFN-UHFFFAOYSA-N
Compound name
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

476.97134 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.97862 191.5
[M+Na]+ 499.96056 201.3
[M-H]- 475.96406 201.7
[M+NH4]+ 495.00516 203.7
[M+K]+ 515.93450 184.8
[M+H-H2O]+ 459.96860 188.0
[M+HCOO]- 521.96954 203.7
[M+CH3COO]- 535.98519 202.1
[M+Na-2H]- 497.94601 193.8
[M]+ 476.97079 210.2
[M]- 476.97189 210.2
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