CID 138991340

2309463-90-7

Structural Information

Molecular Formula
C9H8ClNO4S
SMILES
C1CS(=O)(=O)CC2=CC(=C(N=C21)Cl)C(=O)O
InChI
InChI=1S/C9H8ClNO4S/c10-8-6(9(12)13)3-5-4-16(14,15)2-1-7(5)11-8/h3H,1-2,4H2,(H,12,13)
InChIKey
AUSABXKXODNCGK-UHFFFAOYSA-N
Compound name
2-chloro-6,6-dioxo-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

260.98627 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.99355 145.6
[M+Na]+ 283.97549 156.2
[M-H]- 259.97899 148.1
[M+NH4]+ 279.02009 164.9
[M+K]+ 299.94943 151.9
[M+H-H2O]+ 243.98353 141.7
[M+HCOO]- 305.98447 155.0
[M+CH3COO]- 320.00012 187.1
[M+Na-2H]- 281.96094 150.3
[M]+ 260.98572 149.1
[M]- 260.98682 149.1
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.