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

90
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

patents stripe