CID 3006473

Chembl100587

Structural Information

Molecular Formula
C21H20ClN3O4S
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=CO2)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl
InChI
InChI=1S/C21H20ClN3O4S/c1-12-9-13(23-20(26)17-5-4-8-29-17)6-7-15(12)24-21(30)25-16-10-14(22)18(27-2)11-19(16)28-3/h4-11H,1-3H3,(H,23,26)(H2,24,25,30)
InChIKey
GDUBTFSXSUOPTA-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

445.0863 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09358 207.7
[M+Na]+ 468.07552 214.6
[M-H]- 444.07902 219.0
[M+NH4]+ 463.12012 218.0
[M+K]+ 484.04946 210.0
[M+H-H2O]+ 428.08356 199.8
[M+HCOO]- 490.08450 223.4
[M+CH3COO]- 504.10015 233.9
[M+Na-2H]- 466.06097 206.2
[M]+ 445.08575 215.4
[M]- 445.08685 215.4
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