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

7449
Patents

290.0943 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10158 166.2
[M+Na]+ 313.08352 172.9
[M-H]- 289.08702 173.5
[M+NH4]+ 308.12812 179.7
[M+K]+ 329.05746 167.0
[M+H-H2O]+ 273.09156 158.0
[M+HCOO]- 335.09250 185.7
[M+CH3COO]- 349.10815 196.9
[M+Na-2H]- 311.06897 168.8
[M]+ 290.09375 162.6
[M]- 290.09485 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