CID 92775

Butin

Structural Information

Molecular Formula
C15H12O5
SMILES
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
InChIKey
MJBPUQUGJNAPAZ-AWEZNQCLSA-N
Compound name
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

51
References

12011
Patents

272.06848 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07576 158.3
[M+Na]+ 295.05770 172.5
[M+NH4]+ 290.10230 165.7
[M+K]+ 311.03164 167.1
[M-H]- 271.06120 162.7
[M+Na-2H]- 293.04315 163.7
[M]+ 272.06793 161.5
[M]- 272.06903 161.5
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