CID 5469496

Nsc688999

Structural Information

Molecular Formula
C13H9NO4S
SMILES
COC(=O)C1=CC\2=C(O1)SC3=CC=CC=C3/C2=N/O
InChI
InChI=1S/C13H9NO4S/c1-17-12(15)9-6-8-11(14-16)7-4-2-3-5-10(7)19-13(8)18-9/h2-6,16H,1H3/b14-11-
InChIKey
SZEUKOICNNQFMF-KAMYIIQDSA-N
Compound name
methyl (4Z)-4-hydroxyiminothiochromeno[2,3-b]furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.02524 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03252 155.5
[M+Na]+ 298.01446 167.2
[M-H]- 274.01796 163.2
[M+NH4]+ 293.05906 175.2
[M+K]+ 313.98840 164.8
[M+H-H2O]+ 258.02250 150.3
[M+HCOO]- 320.02344 176.0
[M+CH3COO]- 334.03909 169.7
[M+Na-2H]- 295.99991 162.1
[M]+ 275.02469 163.8
[M]- 275.02579 163.8
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.