CID 15097010

Schembl14141927

Structural Information

Molecular Formula
C16H16ClNO3S
SMILES
COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)CC(=O)S3
InChI
InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,15H,6-9H2,1H3
InChIKey
AZRUDPJZBRJPHU-UHFFFAOYSA-N
Compound name
methyl 2-(2-chlorophenyl)-2-(2-oxo-3,4,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

337.05396 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.061236 175.6
[M+Na]+ 360.043178 183.0
[M-H]- 336.046684 181.7
[M+NH4]+ 355.087783 192.1
[M+K]+ 376.017118 178.2
[M+H-H2O]+ 320.051220 169.6
[M+HCOO]- 382.052161 183.8
[M+CH3COO]- 396.067811 205.5
[M+Na-2H]- 358.028626 173.1
[M]+ 337.05341142 178.7
[M]- 337.05450858 178.7
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

patents stripe