CID 15954720

Schembl6815346

Structural Information

Molecular Formula
C22H19BrClN3O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3Br)Cl)OC
InChI
InChI=1S/C22H19BrClN3O3S/c1-29-19-12-20(30-2)18(11-17(19)24)27-22(31)26-14-9-7-13(8-10-14)25-21(28)15-5-3-4-6-16(15)23/h3-12H,1-2H3,(H,25,28)(H2,26,27,31)
InChIKey
UMQOTOKWDXNIRY-UHFFFAOYSA-N
Compound name
2-bromo-N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

519.0019 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.00918 201.7
[M+Na]+ 541.99112 210.6
[M-H]- 517.99462 213.2
[M+NH4]+ 537.03572 212.3
[M+K]+ 557.96506 195.8
[M+H-H2O]+ 501.99916 198.3
[M+HCOO]- 564.00010 214.6
[M+CH3COO]- 578.01575 240.7
[M+Na-2H]- 539.97657 203.5
[M]+ 519.00135 224.7
[M]- 519.00245 224.7
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