CID 15954741

Schembl6819244

Structural Information

Molecular Formula
C23H22ClN3O4S2
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3S(=O)C)Cl)OC
InChI
InChI=1S/C23H22ClN3O4S2/c1-30-19-13-20(31-2)18(12-17(19)24)27-23(32)26-15-10-8-14(9-11-15)25-22(28)16-6-4-5-7-21(16)33(3)29/h4-13H,1-3H3,(H,25,28)(H2,26,27,32)
InChIKey
RMWVUFFNLOTBJA-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-methylsulfinylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

503.07404 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.08132 212.6
[M+Na]+ 526.06326 217.5
[M-H]- 502.06676 221.4
[M+NH4]+ 521.10786 219.6
[M+K]+ 542.03720 210.2
[M+H-H2O]+ 486.07130 204.0
[M+HCOO]- 548.07224 221.1
[M+CH3COO]- 562.08789 243.4
[M+Na-2H]- 524.04871 211.5
[M]+ 503.07349 218.8
[M]- 503.07459 218.8
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