CID 112517

1(3h)-isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-, disodium salt

Structural Information

Molecular Formula
C22H18O4
SMILES
CC1=CC(=C(C2=CC(=C(C=C2)O)C)C3=CC=CC=C3C(=O)O)C=CC1=O
InChI
InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)21(16-8-10-20(24)14(2)12-16)17-5-3-4-6-18(17)22(25)26/h3-12,23H,1-2H3,(H,25,26)
InChIKey
VRKTWSJIQFFUOJ-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1205 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12778 180.5
[M+Na]+ 369.10972 187.4
[M-H]- 345.11322 188.1
[M+NH4]+ 364.15432 192.0
[M+K]+ 385.08366 181.9
[M+H-H2O]+ 329.11776 172.1
[M+HCOO]- 391.11870 198.3
[M+CH3COO]- 405.13435 210.8
[M+Na-2H]- 367.09517 179.1
[M]+ 346.11995 178.9
[M]- 346.12105 178.9
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

No patent data available for this compound.