CID 5906661

Nsc648373

Structural Information

Molecular Formula
C21H19NO4
SMILES
CC1=CC2=C(C=C1C)OC=C(C2=O)/C=C/C3=C(C(=O)OC(C3)(C)C)C#N
InChI
InChI=1S/C21H19NO4/c1-12-7-16-18(8-13(12)2)25-11-15(19(16)23)6-5-14-9-21(3,4)26-20(24)17(14)10-22/h5-8,11H,9H2,1-4H3/b6-5+
InChIKey
LSILKQZNMPNOLG-AATRIKPKSA-N
Compound name
4-[(E)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1314 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13868 182.0
[M+Na]+ 372.12062 196.0
[M-H]- 348.12412 190.2
[M+NH4]+ 367.16522 195.0
[M+K]+ 388.09456 190.2
[M+H-H2O]+ 332.12866 168.3
[M+HCOO]- 394.12960 197.2
[M+CH3COO]- 408.14525 225.1
[M+Na-2H]- 370.10607 184.9
[M]+ 349.13085 181.6
[M]- 349.13195 181.6
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.