CID 496384

Nsc688307

Structural Information

Molecular Formula
C13H12INO4
SMILES
CCC1(C2=C(COC1=O)C(=O)N(C(=C2)I)CC#C)O
InChI
InChI=1S/C13H12INO4/c1-3-5-15-10(14)6-9-8(11(15)16)7-19-12(17)13(9,18)4-2/h1,6,18H,4-5,7H2,2H3
InChIKey
BMUJHRFJDYDWFP-UHFFFAOYSA-N
Compound name
4-ethyl-4-hydroxy-6-iodo-7-prop-2-ynyl-1H-pyrano[3,4-c]pyridine-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.9811 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.98838 159.5
[M+Na]+ 395.97032 165.8
[M-H]- 371.97382 154.8
[M+NH4]+ 391.01492 170.3
[M+K]+ 411.94426 166.1
[M+H-H2O]+ 355.97836 144.9
[M+HCOO]- 417.97930 167.7
[M+CH3COO]- 431.99495 208.8
[M+Na-2H]- 393.95577 153.4
[M]+ 372.98055 154.4
[M]- 372.98165 154.4
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.