CID 15954710

Chembl317070

Structural Information

Molecular Formula
C22H20ClN3O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)Cl)OC
InChI
InChI=1S/C22H20ClN3O3S/c1-28-19-13-20(29-2)18(12-17(19)23)26-22(30)25-16-10-8-15(9-11-16)24-21(27)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,24,27)(H2,25,26,30)
InChIKey
QKMDDLJQZUXSCG-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

441.0914 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.09868 202.5
[M+Na]+ 464.08062 208.3
[M-H]- 440.08412 212.1
[M+NH4]+ 459.12522 212.0
[M+K]+ 480.05456 201.7
[M+H-H2O]+ 424.08866 193.5
[M+HCOO]- 486.08960 217.8
[M+CH3COO]- 500.10525 233.3
[M+Na-2H]- 462.06607 203.2
[M]+ 441.09085 207.3
[M]- 441.09195 207.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe