CID 477815

2-(diethylamino)-7-(4-cyanobutoxy)-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C18H22N2O3
SMILES
CCN(CC)C1=CC(=O)C2=C(O1)C=C(C=C2)OCCCCC#N
InChI
InChI=1S/C18H22N2O3/c1-3-20(4-2)18-13-16(21)15-9-8-14(12-17(15)23-18)22-11-7-5-6-10-19/h8-9,12-13H,3-7,11H2,1-2H3
InChIKey
IFOVDSJBQHHDRV-UHFFFAOYSA-N
Compound name
5-[2-(diethylamino)-4-oxochromen-7-yl]oxypentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.16306 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17034 174.0
[M+Na]+ 337.15228 183.5
[M-H]- 313.15578 179.0
[M+NH4]+ 332.19688 187.4
[M+K]+ 353.12622 180.0
[M+H-H2O]+ 297.16032 159.6
[M+HCOO]- 359.16126 193.1
[M+CH3COO]- 373.17691 223.1
[M+Na-2H]- 335.13773 178.3
[M]+ 314.16251 175.6
[M]- 314.16361 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.