CID 15955546

N-{4-[3-(3-bromo-5-trifluoromethyl-phenyl)-thioureido]-phenyl}-2-fluoro-benzamide

Structural Information

Molecular Formula
C21H14BrF4N3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)Br)F
InChI
InChI=1S/C21H14BrF4N3OS/c22-13-9-12(21(24,25)26)10-16(11-13)29-20(31)28-15-7-5-14(6-8-15)27-19(30)17-3-1-2-4-18(17)23/h1-11H,(H,27,30)(H2,28,29,31)
InChIKey
KJOFLPMJQXPCOA-UHFFFAOYSA-N
Compound name
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

510.9977 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.00498 203.1
[M+Na]+ 533.98692 211.9
[M-H]- 509.99042 209.3
[M+NH4]+ 529.03152 212.7
[M+K]+ 549.96086 195.8
[M+H-H2O]+ 493.99496 196.0
[M+HCOO]- 555.99590 214.6
[M+CH3COO]- 570.01155 239.0
[M+Na-2H]- 531.97237 203.9
[M]+ 510.99715 215.9
[M]- 510.99825 215.9
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