CID 3006477

Chembl102161

Structural Information

Molecular Formula
C22H22ClN3O6S
SMILES
COC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OC)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl
InChI
InChI=1S/C22H22ClN3O6S/c1-28-17-11-20(31-4)13(8-12(17)23)25-22(33)26-15-10-18(29-2)14(9-19(15)30-3)24-21(27)16-6-5-7-32-16/h5-11H,1-4H3,(H,24,27)(H2,25,26,33)
InChIKey
JPZGNXJCBOMBMR-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2,5-dimethoxyphenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

491.0918 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.09908 216.7
[M+Na]+ 514.08102 223.2
[M-H]- 490.08452 228.1
[M+NH4]+ 509.12562 225.1
[M+K]+ 530.05496 220.1
[M+H-H2O]+ 474.08906 208.5
[M+HCOO]- 536.09000 232.5
[M+CH3COO]- 550.10565 242.6
[M+Na-2H]- 512.06647 214.9
[M]+ 491.09125 227.8
[M]- 491.09235 227.9
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