CID 54688504

Hydroxycoumarin deriv. 23

Structural Information

Molecular Formula
C18H15NO6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)CCCOC3=CC=CC(=C3)[N+](=O)[O-])O
InChI
InChI=1S/C18H15NO6/c20-17-14-7-1-2-9-16(14)25-18(21)15(17)8-4-10-24-13-6-3-5-12(11-13)19(22)23/h1-3,5-7,9,11,20H,4,8,10H2
InChIKey
IXBSFYWLMKOUDH-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

341.08994 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09722 176.1
[M+Na]+ 364.07916 183.1
[M-H]- 340.08266 183.4
[M+NH4]+ 359.12376 187.3
[M+K]+ 380.05310 176.3
[M+H-H2O]+ 324.08720 171.6
[M+HCOO]- 386.08814 198.0
[M+CH3COO]- 400.10379 203.3
[M+Na-2H]- 362.06461 184.1
[M]+ 341.08939 179.2
[M]- 341.09049 179.2
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