CID 978659

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

Structural Information

Molecular Formula
C19H21NO4S
SMILES
CC1=C(C=C(C=C1)OCC(=O)NC2=C(C3=C(S2)CCC3)C(=O)OC)C
InChI
InChI=1S/C19H21NO4S/c1-11-7-8-13(9-12(11)2)24-10-16(21)20-18-17(19(22)23-3)14-5-4-6-15(14)25-18/h7-9H,4-6,10H2,1-3H3,(H,20,21)
InChIKey
GVFLVMIQYBHIPM-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

359.11914 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12642 186.6
[M+Na]+ 382.10836 193.7
[M-H]- 358.11186 194.9
[M+NH4]+ 377.15296 204.6
[M+K]+ 398.08230 190.5
[M+H-H2O]+ 342.11640 181.0
[M+HCOO]- 404.11734 204.4
[M+CH3COO]- 418.13299 215.1
[M+Na-2H]- 380.09381 182.9
[M]+ 359.11859 193.0
[M]- 359.11969 193.0
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