CID 9566172

Mls000861181

Structural Information

Molecular Formula
C13H9N3O3
SMILES
C1=CC=C2C(=C1)C(=O)C(=CO2)/C=N/NC(=O)CC#N
InChI
InChI=1S/C13H9N3O3/c14-6-5-12(17)16-15-7-9-8-19-11-4-2-1-3-10(11)13(9)18/h1-4,7-8H,5H2,(H,16,17)/b15-7+
InChIKey
LFNUULBHKBKRLH-VIZOYTHASA-N
Compound name
2-cyano-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

255.06439 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07167 159.3
[M+Na]+ 278.05361 169.6
[M-H]- 254.05711 164.5
[M+NH4]+ 273.09821 174.0
[M+K]+ 294.02755 166.1
[M+H-H2O]+ 238.06165 145.1
[M+HCOO]- 300.06259 180.9
[M+CH3COO]- 314.07824 210.6
[M+Na-2H]- 276.03906 166.4
[M]+ 255.06384 156.7
[M]- 255.06494 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.