CID 155543822

Chembl4525748

Structural Information

Molecular Formula
C16H16ClNO4S
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3=O)C2
InChI
InChI=1S/C16H16ClNO4S/c1-22-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)23(13)21/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-,23?/m0/s1
InChIKey
YYKSADHBENQNEG-JYXIQEDQSA-N
Compound name
methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.04886 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.056136 177.7
[M+Na]+ 376.038078 186.0
[M-H]- 352.041584 184.2
[M+NH4]+ 371.082683 193.7
[M+K]+ 392.012018 181.3
[M+H-H2O]+ 336.046120 172.0
[M+HCOO]- 398.047061 186.2
[M+CH3COO]- 412.062711 208.2
[M+Na-2H]- 374.023526 174.9
[M]+ 353.04831142 182.0
[M]- 353.04940858 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.