CID 15955692

Schembl6811266

Structural Information

Molecular Formula
C22H20ClN3O3S
SMILES
COC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)Cl
InChI
InChI=1S/C22H20ClN3O3S/c1-28-18-5-3-4-14(12-18)21(27)24-15-6-8-16(9-7-15)25-22(30)26-17-10-11-20(29-2)19(23)13-17/h3-13H,1-2H3,(H,24,27)(H2,25,26,30)
InChIKey
QBMDQIRUXKLIHY-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
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

No literature data available for this compound.

Patent stripe

patents stripe