CID 3015592

31749-12-9

Structural Information

Molecular Formula
C12H9NO3
SMILES
C1=CC=NC(=C1)C(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C12H9NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h1-7,14-15H
InChIKey
IPRQLCJXFUYEAO-UHFFFAOYSA-N
Compound name
(3,4-dihydroxyphenyl)-pyridin-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

215.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.065516 144.4
[M+Na]+ 238.047458 152.7
[M-H]- 214.050964 147.7
[M+NH4]+ 233.092063 160.1
[M+K]+ 254.021398 148.9
[M+H-H2O]+ 198.055500 137.1
[M+HCOO]- 260.056441 165.0
[M+CH3COO]- 274.072091 182.1
[M+Na-2H]- 236.032906 150.1
[M]+ 215.05769142 143.3
[M]- 215.05878858 143.3
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