CID 15955577

Schembl6816108

Structural Information

Molecular Formula
C22H19BrFN3OS2
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCCSC3=CC(=CC=C3)Br)F
InChI
InChI=1S/C22H19BrFN3OS2/c23-15-4-3-5-18(14-15)30-13-12-25-22(29)27-17-10-8-16(9-11-17)26-21(28)19-6-1-2-7-20(19)24/h1-11,14H,12-13H2,(H,26,28)(H2,25,27,29)
InChIKey
KBZUDARCEMUEPM-UHFFFAOYSA-N
Compound name
N-[4-[2-(3-bromophenyl)sulfanylethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

503.0137 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.02098 189.0
[M+Na]+ 526.00292 196.6
[M-H]- 502.00642 197.8
[M+NH4]+ 521.04752 199.3
[M+K]+ 541.97686 179.6
[M+H-H2O]+ 486.01096 184.6
[M+HCOO]- 548.01190 199.8
[M+CH3COO]- 562.02755 236.8
[M+Na-2H]- 523.98837 191.9
[M]+ 503.01315 206.2
[M]- 503.01425 206.2
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