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]+ 354.05614 177.7
[M+Na]+ 376.03808 186.0
[M-H]- 352.04158 184.2
[M+NH4]+ 371.08268 193.7
[M+K]+ 392.01202 181.3
[M+H-H2O]+ 336.04612 172.0
[M+HCOO]- 398.04706 186.2
[M+CH3COO]- 412.06271 208.2
[M+Na-2H]- 374.02353 174.9
[M]+ 353.04831 182.0
[M]- 353.04941 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.