CID 5100

Aurin

Structural Information

Molecular Formula
C19H14O3
SMILES
C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
InChIKey
FYEHYMARPSSOBO-UHFFFAOYSA-N
Compound name
4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

49
References

7085
Patents

290.0943 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.101576 166.2
[M+Na]+ 313.083518 172.9
[M-H]- 289.087024 173.5
[M+NH4]+ 308.128123 179.7
[M+K]+ 329.057458 167.0
[M+H-H2O]+ 273.091560 158.0
[M+HCOO]- 335.092501 185.7
[M+CH3COO]- 349.108151 196.9
[M+Na-2H]- 311.068966 168.8
[M]+ 290.09375142 162.6
[M]- 290.09484858 162.6
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