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]+ 284.10298 172.9
[M+Na]+ 306.08492 182.1
[M-H]- 282.08842 176.6
[M+NH4]+ 301.12952 185.8
[M+K]+ 322.05886 178.6
[M+H-H2O]+ 266.09296 159.2
[M+HCOO]- 328.09390 190.1
[M+CH3COO]- 342.10955 216.3
[M+Na-2H]- 304.07037 174.5
[M]+ 283.09515 167.6
[M]- 283.09625 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.