CID 15954736

Schembl6812163

Structural Information

Molecular Formula
C23H22ClN3O3S2
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC)Cl)OC
InChI
InChI=1S/C23H22ClN3O3S2/c1-29-19-13-20(30-2)18(12-17(19)24)27-23(31)26-15-10-8-14(9-11-15)25-22(28)16-6-4-5-7-21(16)32-3/h4-13H,1-3H3,(H,25,28)(H2,26,27,31)
InChIKey
SZBZJACABWHUHL-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-methylsulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

487.0791 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.08638 209.7
[M+Na]+ 510.06832 215.3
[M-H]- 486.07182 218.5
[M+NH4]+ 505.11292 217.8
[M+K]+ 526.04226 207.1
[M+H-H2O]+ 470.07636 201.1
[M+HCOO]- 532.07730 219.0
[M+CH3COO]- 546.09295 240.9
[M+Na-2H]- 508.05377 209.2
[M]+ 487.07855 215.8
[M]- 487.07965 215.8
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