CID 448781

3-diphenol-6-nitro-3h-benzo[de]isochromen-1-one

Structural Information

Molecular Formula
C24H15NO6
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)OC3(C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)[N+](=O)[O-]
InChI
InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
InChIKey
FLWABCQDXUKNQY-UHFFFAOYSA-N
Compound name
4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

413.08994 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.09722 195.8
[M+Na]+ 436.07916 202.0
[M-H]- 412.08266 204.7
[M+NH4]+ 431.12376 205.6
[M+K]+ 452.05310 194.1
[M+H-H2O]+ 396.08720 189.0
[M+HCOO]- 458.08814 211.5
[M+CH3COO]- 472.10379 217.4
[M+Na-2H]- 434.06461 203.7
[M]+ 413.08939 195.2
[M]- 413.09049 195.2
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

No patent data available for this compound.