CID 3005356

Nsc694563

Structural Information

Molecular Formula
C15H13N3O3
SMILES
CC1=C(C(=N)OC2=CC=CC=C12)/C(=C(\C#N)/C(=O)OC)/N
InChI
InChI=1S/C15H13N3O3/c1-8-9-5-3-4-6-11(9)21-14(18)12(8)13(17)10(7-16)15(19)20-2/h3-6,18H,17H2,1-2H3/b13-10-,18-14?
InChIKey
KANALKIZNRIAQK-OVPUCLHSSA-N
Compound name
methyl (Z)-3-amino-2-cyano-3-(2-imino-4-methylchromen-3-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0957 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.102976 172.9
[M+Na]+ 306.084918 182.1
[M-H]- 282.088424 176.6
[M+NH4]+ 301.129523 185.8
[M+K]+ 322.058858 178.6
[M+H-H2O]+ 266.092960 159.2
[M+HCOO]- 328.093901 190.1
[M+CH3COO]- 342.109551 216.3
[M+Na-2H]- 304.070366 174.5
[M]+ 283.09515142 167.6
[M]- 283.09624858 167.6
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.