CID 135581554

125628-98-0

Structural Information

Molecular Formula
C12H8N2O5
SMILES
C1=CC=NC(=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O5/c15-10-6-7(5-9(12(10)17)14(18)19)11(16)8-3-1-2-4-13-8/h1-6,15,17H
InChIKey
ACESYUJRLOMKGK-UHFFFAOYSA-N
Compound name
(3,4-dihydroxy-5-nitrophenyl)-pyridin-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

260.04333 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.050606 151.9
[M+Na]+ 283.032548 159.1
[M-H]- 259.036054 155.5
[M+NH4]+ 278.077153 164.7
[M+K]+ 299.006488 151.8
[M+H-H2O]+ 243.040590 148.7
[M+HCOO]- 305.041531 173.4
[M+CH3COO]- 319.057181 184.4
[M+Na-2H]- 281.017996 158.5
[M]+ 260.04278142 149.8
[M]- 260.04387858 149.8
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

patents stripe