CID 2789276

Dimethyl 2-{[(2-chlorophenoxy)acetyl]amino}-5,6-dihydro-4h-cyclopenta[b]thiophene-3,4-dicarboxylate

Structural Information

Molecular Formula
C19H18ClNO6S
SMILES
COC(=O)C1CCC2=C1C(=C(S2)NC(=O)COC3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C19H18ClNO6S/c1-25-18(23)10-7-8-13-15(10)16(19(24)26-2)17(28-13)21-14(22)9-27-12-6-4-3-5-11(12)20/h3-6,10H,7-9H2,1-2H3,(H,21,22)
InChIKey
MXVSRYBLGRTGGF-UHFFFAOYSA-N
Compound name
dimethyl 2-[[2-(2-chlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.05432 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06160 198.6
[M+Na]+ 446.04354 205.7
[M-H]- 422.04704 207.1
[M+NH4]+ 441.08814 214.5
[M+K]+ 462.01748 202.4
[M+H-H2O]+ 406.05158 194.0
[M+HCOO]- 468.05252 211.4
[M+CH3COO]- 482.06817 222.4
[M+Na-2H]- 444.02899 194.3
[M]+ 423.05377 208.7
[M]- 423.05487 208.7
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.