CID 15954811

Schembl6816177

Structural Information

Molecular Formula
C21H23Cl2N3O4S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C(=C2)Cl)OCC(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C21H23Cl2N3O4S/c1-12(27)24-13-5-7-14(8-6-13)25-20(31)26-15-9-16(22)19(17(23)10-15)29-11-18(28)30-21(2,3)4/h5-10H,11H2,1-4H3,(H,24,27)(H2,25,26,31)
InChIKey
MSMKEFVMOMIPIH-UHFFFAOYSA-N
Compound name
tert-butyl 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

483.07864 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.08592 210.4
[M+Na]+ 506.06786 215.6
[M-H]- 482.07136 216.7
[M+NH4]+ 501.11246 219.4
[M+K]+ 522.04180 209.9
[M+H-H2O]+ 466.07590 204.1
[M+HCOO]- 528.07684 217.8
[M+CH3COO]- 542.09249 239.4
[M+Na-2H]- 504.05331 208.7
[M]+ 483.07809 218.1
[M]- 483.07919 218.1
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