CID 2735117

Phenolphthalein sodium

Structural Information

Molecular Formula
C20H14O4
SMILES
C1=CC=C(C(=C1)C(=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,21H,(H,23,24)
InChIKey
GGCFKQBFXFYVGD-UHFFFAOYSA-N
Compound name
2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

69
Patents

318.0892 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09648 172.4
[M+Na]+ 341.07842 178.4
[M-H]- 317.08192 179.5
[M+NH4]+ 336.12302 184.4
[M+K]+ 357.05236 173.0
[M+H-H2O]+ 301.08646 163.9
[M+HCOO]- 363.08740 190.9
[M+CH3COO]- 377.10305 202.3
[M+Na-2H]- 339.06387 173.4
[M]+ 318.08865 169.2
[M]- 318.08975 169.2
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