CID 68996

Pyrocatecholphthalein

Structural Information

Molecular Formula
C20H14O6
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C20H14O6/c21-15-7-5-11(9-17(15)23)20(12-6-8-16(22)18(24)10-12)14-4-2-1-3-13(14)19(25)26-20/h1-10,21-24H
InChIKey
QPFLFTVMWJJXKU-UHFFFAOYSA-N
Compound name
3,3-bis(3,4-dihydroxyphenyl)-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
Patents

350.07904 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.08632 178.2
[M+Na]+ 373.06826 188.1
[M-H]- 349.07176 186.2
[M+NH4]+ 368.11286 192.1
[M+K]+ 389.04220 183.8
[M+H-H2O]+ 333.07630 171.5
[M+HCOO]- 395.07724 195.2
[M+CH3COO]- 409.09289 189.3
[M+Na-2H]- 371.05371 181.3
[M]+ 350.07849 179.3
[M]- 350.07959 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe