CID 3003376

Chembl99007

Structural Information

Molecular Formula
C20H18ClN3O4S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3)Cl)OC
InChI
InChI=1S/C20H18ClN3O4S/c1-26-17-11-18(27-2)15(10-14(17)21)24-20(29)23-13-7-5-12(6-8-13)22-19(25)16-4-3-9-28-16/h3-11H,1-2H3,(H,22,25)(H2,23,24,29)
InChIKey
DTEDZLDYNSDJLP-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

431.07065 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.07793 202.5
[M+Na]+ 454.05987 209.2
[M-H]- 430.06337 213.7
[M+NH4]+ 449.10447 213.2
[M+K]+ 470.03381 204.7
[M+H-H2O]+ 414.06791 194.6
[M+HCOO]- 476.06885 218.7
[M+CH3COO]- 490.08450 229.6
[M+Na-2H]- 452.04532 202.3
[M]+ 431.07010 209.5
[M]- 431.07120 209.5
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