CID 15955683

Schembl6815780

Structural Information

Molecular Formula
C21H17BrFN3O2S
SMILES
COC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Br
InChI
InChI=1S/C21H17BrFN3O2S/c1-28-19-11-10-15(12-17(19)22)26-21(29)25-14-8-6-13(7-9-14)24-20(27)16-4-2-3-5-18(16)23/h2-12H,1H3,(H,24,27)(H2,25,26,29)
InChIKey
SLLPFIDZVHPKGK-UHFFFAOYSA-N
Compound name
N-[4-[(3-bromo-4-methoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

473.0209 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.02818 193.6
[M+Na]+ 496.01012 201.6
[M-H]- 472.01362 203.5
[M+NH4]+ 491.05472 204.7
[M+K]+ 511.98406 187.0
[M+H-H2O]+ 456.01816 188.5
[M+HCOO]- 518.01910 209.7
[M+CH3COO]- 532.03475 234.0
[M+Na-2H]- 493.99557 195.7
[M]+ 473.02035 211.3
[M]- 473.02145 211.3
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