CID 1841213

573938-02-0

Structural Information

Molecular Formula
C21H20ClN3O4S2
SMILES
CCOC(=O)CNC(=O)CSC1=NC2=C(C3=C(S2)CCC3)C(=O)N1C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H20ClN3O4S2/c1-2-29-17(27)10-23-16(26)11-30-21-24-19-18(14-4-3-5-15(14)31-19)20(28)25(21)13-8-6-12(22)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,23,26)
InChIKey
KJKFOLBGRYMBBP-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.05838 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.06566 207.2
[M+Na]+ 500.04760 218.6
[M+NH4]+ 495.09220 213.8
[M+K]+ 516.02154 211.3
[M-H]- 476.05110 209.7
[M+Na-2H]- 498.03305 210.4
[M]+ 477.05783 210.6
[M]- 477.05893 210.6
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.