CID 3006472

Chembl99484

Structural Information

Molecular Formula
C21H20ClN3O5S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CO3)OC)Cl)OC
InChI
InChI=1S/C21H20ClN3O5S/c1-27-17-11-19(29-3)15(10-13(17)22)25-21(31)23-12-6-7-14(18(9-12)28-2)24-20(26)16-5-4-8-30-16/h4-11H,1-3H3,(H,24,26)(H2,23,25,31)
InChIKey
HHPFMXDSJANDMY-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxyphenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

461.0812 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08848 209.8
[M+Na]+ 484.07042 216.3
[M-H]- 460.07392 221.0
[M+NH4]+ 479.11502 219.3
[M+K]+ 500.04436 212.5
[M+H-H2O]+ 444.07846 201.7
[M+HCOO]- 506.07940 225.7
[M+CH3COO]- 520.09505 236.1
[M+Na-2H]- 482.05587 208.7
[M]+ 461.08065 218.8
[M]- 461.08175 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

literature stripe

Patent stripe

patents stripe