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]+ 230.00371 141.9
[M+Na]+ 251.98565 150.7
[M-H]- 227.98915 143.8
[M+NH4]+ 247.03025 160.5
[M+K]+ 267.95959 146.1
[M+H-H2O]+ 211.99369 137.2
[M+HCOO]- 273.99463 150.6
[M+CH3COO]- 288.01028 183.5
[M+Na-2H]- 249.97110 145.3
[M]+ 228.99588 143.1
[M]- 228.99698 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.