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

32
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 180.2
[M+Na]+ 371.08898 188.6
[M-H]- 347.09248 191.6
[M+NH4]+ 366.13358 194.2
[M+K]+ 387.06292 187.0
[M+H-H2O]+ 331.09702 172.4
[M+HCOO]- 393.09796 199.4
[M+CH3COO]- 407.11361 191.9
[M+Na-2H]- 369.07443 184.9
[M]+ 348.09921 183.9
[M]- 348.10031 183.9
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