CID 623170

7-hydroxy-2,2-diphenyl-benzo(1,3)dioxole-5-carboxylic acid methyl ester

Structural Information

Molecular Formula
C21H16O5
SMILES
COC(=O)C1=CC(=C2C(=C1)OC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C21H16O5/c1-24-20(23)14-12-17(22)19-18(13-14)25-21(26-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,22H,1H3
InChIKey
WAUGRGIYXIPCRC-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

348.09976 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10704 178.8
[M+Na]+ 371.08898 194.1
[M+NH4]+ 366.13358 188.0
[M+K]+ 387.06292 187.4
[M-H]- 347.09248 187.0
[M+Na-2H]- 369.07443 187.9
[M]+ 348.09921 183.7
[M]- 348.10031 183.7
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

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