CID 5468618

Nsc672871

Structural Information

Molecular Formula
C17H15NO4
SMILES
CCOC(=O)/C(=C/C1=COC2=CC(=CC(=C2C1=O)C)C)/C#N
InChI
InChI=1S/C17H15NO4/c1-4-21-17(20)12(8-18)7-13-9-22-14-6-10(2)5-11(3)15(14)16(13)19/h5-7,9H,4H2,1-3H3/b12-7+
InChIKey
KGUSYBNSVVMEON-KPKJPENVSA-N
Compound name
ethyl (E)-2-cyano-3-(5,7-dimethyl-4-oxochromen-3-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1001 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10738 169.0
[M+Na]+ 320.08932 180.5
[M-H]- 296.09282 173.7
[M+NH4]+ 315.13392 182.9
[M+K]+ 336.06326 176.5
[M+H-H2O]+ 280.09736 155.8
[M+HCOO]- 342.09830 185.9
[M+CH3COO]- 356.11395 215.0
[M+Na-2H]- 318.07477 171.3
[M]+ 297.09955 169.0
[M]- 297.10065 169.0
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.