CID 82618974

1500723-73-8

Structural Information

Molecular Formula
C9H8ClNO2S
SMILES
C1CSCC2=CC(=C(N=C21)Cl)C(=O)O
InChI
InChI=1S/C9H8ClNO2S/c10-8-6(9(12)13)3-5-4-14-2-1-7(5)11-8/h3H,1-2,4H2,(H,12,13)
InChIKey
QMLXSZLMLMLQQK-UHFFFAOYSA-N
Compound name
2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.99643 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.003706 141.9
[M+Na]+ 251.985648 150.7
[M-H]- 227.989154 143.8
[M+NH4]+ 247.030253 160.5
[M+K]+ 267.959588 146.1
[M+H-H2O]+ 211.993690 137.2
[M+HCOO]- 273.994631 150.6
[M+CH3COO]- 288.010281 183.5
[M+Na-2H]- 249.971096 145.3
[M]+ 228.99588142 143.1
[M]- 228.99697858 143.1
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.