CID 2789127

76981-84-5

Structural Information

Molecular Formula
C19H20ClNO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H20ClNO3S/c1-3-24-19(23)16-14-9-4-11(2)10-15(14)25-18(16)21-17(22)12-5-7-13(20)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,22)
InChIKey
UYBHLDGVNHSDDC-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chlorobenzoyl)amino]-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

377.08524 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09252 188.0
[M+Na]+ 400.07446 195.1
[M-H]- 376.07796 195.5
[M+NH4]+ 395.11906 204.2
[M+K]+ 416.04840 189.5
[M+H-H2O]+ 360.08250 182.3
[M+HCOO]- 422.08344 198.8
[M+CH3COO]- 436.09909 216.9
[M+Na-2H]- 398.05991 185.2
[M]+ 377.08469 192.8
[M]- 377.08579 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.