CID 6454645

1-benzopyrylium, 2-(2,4-dihydroxyphenyl)-7-hydroxy-3-methoxy-, chloride

Structural Information

Molecular Formula
C16H13O5
SMILES
COC1=C([O+]=C2C=C(C=CC2=C1)O)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C16H12O5/c1-20-15-6-9-2-3-11(18)8-14(9)21-16(15)12-5-4-10(17)7-13(12)19/h2-8H,1H3,(H2-,17,18,19)/p+1
InChIKey
SKYONYABWJZMHV-UHFFFAOYSA-O
Compound name
4-(7-hydroxy-3-methoxychromenylium-2-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0763 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08358 164.4
[M+Na]+ 308.06552 174.0
[M-H]- 284.06902 170.4
[M+NH4]+ 303.11012 177.9
[M+K]+ 324.03946 165.3
[M+H-H2O]+ 268.07356 159.8
[M+HCOO]- 330.07450 182.9
[M+CH3COO]- 344.09015 188.3
[M+Na-2H]- 306.05097 172.8
[M]+ 285.07575 166.1
[M]- 285.07685 166.1
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.