CID 145915538

2402829-97-2

Structural Information

Molecular Formula
C10H10ClNO4S
SMILES
COC(=O)C1=C(N=C2CCS(=O)(=O)CC2=C1)Cl
InChI
InChI=1S/C10H10ClNO4S/c1-16-10(13)7-4-6-5-17(14,15)3-2-8(6)12-9(7)11/h4H,2-3,5H2,1H3
InChIKey
BAYAYFKVOJBMND-UHFFFAOYSA-N
Compound name
methyl 2-chloro-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0019 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.00918 149.8
[M+Na]+ 297.99112 160.6
[M-H]- 273.99462 153.7
[M+NH4]+ 293.03572 169.4
[M+K]+ 313.96506 156.9
[M+H-H2O]+ 257.99916 145.4
[M+HCOO]- 320.00010 160.5
[M+CH3COO]- 334.01575 191.8
[M+Na-2H]- 295.97657 154.4
[M]+ 275.00135 155.5
[M]- 275.00245 155.5
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.