CID 978362

112290-21-8

Structural Information

Molecular Formula
C20H21ClN2O4S
SMILES
CCOC(=O)C1=C(SC2=C1C3CCN2CC3)NC(=O)COC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H21ClN2O4S/c1-2-26-20(25)17-16-12-7-9-23(10-8-12)19(16)28-18(17)22-15(24)11-27-14-5-3-13(21)4-6-14/h3-6,12H,2,7-11H2,1H3,(H,22,24)
InChIKey
WQGKLJCFLHVUOA-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.09106 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09834 186.2
[M+Na]+ 443.08028 196.4
[M+NH4]+ 438.12488 195.1
[M+K]+ 459.05422 189.3
[M-H]- 419.08378 186.5
[M+Na-2H]- 441.06573 185.6
[M]+ 420.09051 188.3
[M]- 420.09161 188.3
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

No patent data available for this compound.