CID 252335

3,3'-methanediylbis(4-hydroxynaphthalene-1,2-dione)

Structural Information

Molecular Formula
C21H12O6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC3=C(C4=CC=CC=C4C(=O)C3=O)O)O
InChI
InChI=1S/C21H12O6/c22-16-10-5-1-3-7-12(10)18(24)20(26)14(16)9-15-17(23)11-6-2-4-8-13(11)19(25)21(15)27/h1-8,22-23H,9H2
InChIKey
QOZDSCOMMADWQX-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

360.0634 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.07068 178.8
[M+Na]+ 383.05262 189.2
[M-H]- 359.05612 185.7
[M+NH4]+ 378.09722 192.2
[M+K]+ 399.02656 183.8
[M+H-H2O]+ 343.06066 170.6
[M+HCOO]- 405.06160 195.6
[M+CH3COO]- 419.07725 215.0
[M+Na-2H]- 381.03807 181.4
[M]+ 360.06285 180.2
[M]- 360.06395 180.2
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