CID 2789992

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

Structural Information

Molecular Formula
C21H23NO6S
SMILES
CC1=C(C(=CC=C1)OCC(=O)NC2=C(C3=C(S2)CCC3C(=O)OC)C(=O)OC)C
InChI
InChI=1S/C21H23NO6S/c1-11-6-5-7-14(12(11)2)28-10-16(23)22-19-18(21(25)27-4)17-13(20(24)26-3)8-9-15(17)29-19/h5-7,13H,8-10H2,1-4H3,(H,22,23)
InChIKey
HWQVLHKINUBUBN-UHFFFAOYSA-N
Compound name
dimethyl 2-[[2-(2,3-dimethylphenoxy)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

417.1246 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13188 200.0
[M+Na]+ 440.11382 206.1
[M-H]- 416.11732 208.2
[M+NH4]+ 435.15842 215.4
[M+K]+ 456.08776 204.1
[M+H-H2O]+ 400.12186 194.5
[M+HCOO]- 462.12280 216.4
[M+CH3COO]- 476.13845 226.1
[M+Na-2H]- 438.09927 194.6
[M]+ 417.12405 208.9
[M]- 417.12515 208.9
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.