CID 2789228

302576-90-5

Structural Information

Molecular Formula
C20H19NO4S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C20H19NO4S/c1-11-7-8-13-16(9-11)26-19(17(13)20(23)24-2)21-18(22)15-10-12-5-3-4-6-14(12)25-15/h3-6,10-11H,7-9H2,1-2H3,(H,21,22)
InChIKey
QJLYBHMQRHDGBP-UHFFFAOYSA-N
Compound name
methyl 2-(1-benzofuran-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1035 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11078 186.5
[M+Na]+ 392.09272 194.8
[M-H]- 368.09622 196.6
[M+NH4]+ 387.13732 203.7
[M+K]+ 408.06666 192.0
[M+H-H2O]+ 352.10076 181.5
[M+HCOO]- 414.10170 203.0
[M+CH3COO]- 428.11735 198.0
[M+Na-2H]- 390.07817 185.7
[M]+ 369.10295 192.8
[M]- 369.10405 192.8
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.