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

literature stripe

Patent stripe

patents stripe