CID 15955543

Schembl6815149

Structural Information

Molecular Formula
C20H15Br2FN4OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C(=C3)Br)N)Br)F
InChI
InChI=1S/C20H15Br2FN4OS/c21-15-9-13(10-16(22)18(15)24)27-20(29)26-12-7-5-11(6-8-12)25-19(28)14-3-1-2-4-17(14)23/h1-10H,24H2,(H,25,28)(H2,26,27,29)
InChIKey
CQPMRYFXTYFJER-UHFFFAOYSA-N
Compound name
N-[4-[(4-amino-3,5-dibromophenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

535.93176 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.93904 184.6
[M+Na]+ 558.92098 191.3
[M-H]- 534.92448 193.3
[M+NH4]+ 553.96558 194.3
[M+K]+ 574.89492 172.3
[M+H-H2O]+ 518.92902 186.8
[M+HCOO]- 580.92996 196.0
[M+CH3COO]- 594.94561 242.5
[M+Na-2H]- 556.90643 186.2
[M]+ 535.93121 214.7
[M]- 535.93231 214.7
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