CID 15954848

N-(4-{3-[5-chloro-2-(2-hydroxy-ethoxy)-2-methoxy-phenyl]-thioureido}-phenyl)-acetamide

Structural Information

Molecular Formula
C18H22ClN3O4S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=CCC2(OC)OCCO)Cl
InChI
InChI=1S/C18H22ClN3O4S/c1-12(24)20-14-3-5-15(6-4-14)21-17(27)22-16-11-13(19)7-8-18(16,25-2)26-10-9-23/h3-7,11,23H,8-10H2,1-2H3,(H,20,24)(H2,21,22,27)
InChIKey
OUXWWGWRKGCLSJ-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-6-(2-hydroxyethoxy)-6-methoxycyclohexa-1,3-dien-1-yl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.10196 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.10924 190.8
[M+Na]+ 434.09118 195.3
[M-H]- 410.09468 195.5
[M+NH4]+ 429.13578 203.0
[M+K]+ 450.06512 190.1
[M+H-H2O]+ 394.09922 184.3
[M+HCOO]- 456.10016 203.4
[M+CH3COO]- 470.11581 224.2
[M+Na-2H]- 432.07663 192.2
[M]+ 411.10141 194.8
[M]- 411.10251 194.8
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

No patent data available for this compound.