CID 15955696

Schembl6811717

Structural Information

Molecular Formula
C22H19BrFN3O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Br)OC
InChI
InChI=1S/C22H19BrFN3O3S/c1-29-19-12-20(30-2)18(11-16(19)23)27-22(31)26-14-9-7-13(8-10-14)25-21(28)15-5-3-4-6-17(15)24/h3-12H,1-2H3,(H,25,28)(H2,26,27,31)
InChIKey
ILPIEBXGOHJZQB-UHFFFAOYSA-N
Compound name
N-[4-[(5-bromo-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

503.03146 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.03874 200.8
[M+Na]+ 526.02068 208.6
[M-H]- 502.02418 210.7
[M+NH4]+ 521.06528 210.7
[M+K]+ 541.99462 194.7
[M+H-H2O]+ 486.02872 195.2
[M+HCOO]- 548.02966 216.6
[M+CH3COO]- 562.04531 239.9
[M+Na-2H]- 524.00613 201.9
[M]+ 503.03091 220.3
[M]- 503.03201 220.3
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