CID 15954807

Schembl6815354

Structural Information

Molecular Formula
C18H17Cl2N3O4S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C(=C2)Cl)OCC(=O)OC)Cl
InChI
InChI=1S/C18H17Cl2N3O4S/c1-10(24)21-11-3-5-12(6-4-11)22-18(28)23-13-7-14(19)17(15(20)8-13)27-9-16(25)26-2/h3-8H,9H2,1-2H3,(H,21,24)(H2,22,23,28)
InChIKey
XVAHZYHXZREMMQ-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

441.03168 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.03896 197.1
[M+Na]+ 464.02090 203.3
[M-H]- 440.02440 203.6
[M+NH4]+ 459.06550 207.6
[M+K]+ 479.99484 197.5
[M+H-H2O]+ 424.02894 190.8
[M+HCOO]- 486.02988 206.9
[M+CH3COO]- 500.04553 231.1
[M+Na-2H]- 462.00635 195.6
[M]+ 441.03113 204.3
[M]- 441.03223 204.3
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