CID 389422

Nsc685504

Structural Information

Molecular Formula
C17H11N5O2
SMILES
CC1=C(C(=O)OC2=CC=CC=C12)C3=NC(=C(C(=C3C#N)N)C#N)N
InChI
InChI=1S/C17H11N5O2/c1-8-9-4-2-3-5-12(9)24-17(23)13(8)15-10(6-18)14(20)11(7-19)16(21)22-15/h2-5H,1H3,(H4,20,21,22)
InChIKey
ZRGSDHVMPKJNSF-UHFFFAOYSA-N
Compound name
2,4-diamino-6-(4-methyl-2-oxochromen-3-yl)pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.09128 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09856 187.1
[M+Na]+ 340.08050 198.9
[M-H]- 316.08400 190.4
[M+NH4]+ 335.12510 194.4
[M+K]+ 356.05444 192.7
[M+H-H2O]+ 300.08854 169.7
[M+HCOO]- 362.08948 197.6
[M+CH3COO]- 376.10513 192.5
[M+Na-2H]- 338.06595 186.6
[M]+ 317.09073 178.7
[M]- 317.09183 178.7
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.