CID 54688891

Hydroxycoumarin deriv. 29

Structural Information

Molecular Formula
C19H15NO4
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)CCCOC3=CC=CC(=C3)C#N)O
InChI
InChI=1S/C19H15NO4/c20-12-13-5-3-6-14(11-13)23-10-4-8-16-18(21)15-7-1-2-9-17(15)24-19(16)22/h1-3,5-7,9,11,21H,4,8,10H2
InChIKey
ZLSNKTCBGPUFEX-UHFFFAOYSA-N
Compound name
3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

321.1001 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10738 176.8
[M+Na]+ 344.08932 188.5
[M-H]- 320.09282 182.4
[M+NH4]+ 339.13392 188.7
[M+K]+ 360.06326 182.1
[M+H-H2O]+ 304.09736 162.2
[M+HCOO]- 366.09830 194.1
[M+CH3COO]- 380.11395 215.5
[M+Na-2H]- 342.07477 181.6
[M]+ 321.09955 175.7
[M]- 321.10065 175.7
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.