CID 15955550

N-{4-[3-(3-bromo-4-trifluoromethoxy-phenyl)-thioureido]-phenyl}-2-fluoro-benzamide

Structural Information

Molecular Formula
C21H14BrF4N3O2S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)OC(F)(F)F)Br)F
InChI
InChI=1S/C21H14BrF4N3O2S/c22-16-11-14(9-10-18(16)31-21(24,25)26)29-20(32)28-13-7-5-12(6-8-13)27-19(30)15-3-1-2-4-17(15)23/h1-11H,(H,27,30)(H2,28,29,32)
InChIKey
MYSQSDDSWHPMRG-UHFFFAOYSA-N
Compound name
N-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

526.9926 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.99988 205.7
[M+Na]+ 549.98182 214.1
[M-H]- 525.98532 211.8
[M+NH4]+ 545.02642 214.5
[M+K]+ 565.95576 198.7
[M+H-H2O]+ 509.98986 198.3
[M+HCOO]- 571.99080 217.3
[M+CH3COO]- 586.00645 241.0
[M+Na-2H]- 547.96727 206.7
[M]+ 526.99205 219.7
[M]- 526.99315 219.7
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