CID 120307

4-((4-hydroxy-3-methylphenyl)(4-hydroxyphenyl)methylene)cyclohexa-2,5-dien-1-one

Structural Information

Molecular Formula
C20H16O3
SMILES
CC1=C(C=CC(=C1)C(=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C20H16O3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,21,23H,1H3
InChIKey
TWNIXJJSBDRPSN-UHFFFAOYSA-N
Compound name
4-[(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

304.10995 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11723 170.5
[M+Na]+ 327.09917 177.7
[M-H]- 303.10267 177.9
[M+NH4]+ 322.14377 183.7
[M+K]+ 343.07311 171.6
[M+H-H2O]+ 287.10721 162.3
[M+HCOO]- 349.10815 189.6
[M+CH3COO]- 363.12380 201.1
[M+Na-2H]- 325.08462 171.9
[M]+ 304.10940 167.6
[M]- 304.11050 167.6
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