CID 15954925

Schembl6819538

Structural Information

Molecular Formula
C18H19ClN4O4S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OCC(=O)N)Cl
InChI
InChI=1S/C18H19ClN4O4S/c1-10(24)21-11-3-5-12(6-4-11)22-18(28)23-14-7-13(19)15(8-16(14)26-2)27-9-17(20)25/h3-8H,9H2,1-2H3,(H2,20,25)(H,21,24)(H2,22,23,28)
InChIKey
OMDPDDUNMGJQOY-UHFFFAOYSA-N
Compound name
2-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chloro-5-methoxyphenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

422.08154 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08882 196.5
[M+Na]+ 445.07076 201.2
[M-H]- 421.07426 202.6
[M+NH4]+ 440.11536 206.3
[M+K]+ 461.04470 196.2
[M+H-H2O]+ 405.07880 188.4
[M+HCOO]- 467.07974 211.3
[M+CH3COO]- 481.09539 233.0
[M+Na-2H]- 443.05621 195.1
[M]+ 422.08099 200.5
[M]- 422.08209 200.5
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

patents stripe