CID 18408177

Phenolphthalein-sulfate

Structural Information

Molecular Formula
C20H14O7S
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OS(=O)(=O)O
InChI
InChI=1S/C20H14O7S/c21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)26-20)14-7-11-16(12-8-14)27-28(23,24)25/h1-12,21H,(H,23,24,25)
InChIKey
LHWUVXWPJOEHSG-UHFFFAOYSA-N
Compound name
[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

24
Patents

398.04602 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05330 188.5
[M+Na]+ 421.03524 197.9
[M-H]- 397.03874 198.3
[M+NH4]+ 416.07984 201.7
[M+K]+ 437.00918 194.9
[M+H-H2O]+ 381.04328 182.2
[M+HCOO]- 443.04422 202.9
[M+CH3COO]- 457.05987 210.9
[M+Na-2H]- 419.02069 193.8
[M]+ 398.04547 194.2
[M]- 398.04657 194.2
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