CID 135521401

2,3,6-trihydroxyisonicotinate

Structural Information

Molecular Formula
C6H5NO5
SMILES
C1=C(NC(=O)C(=C1C(=O)O)O)O
InChI
InChI=1S/C6H5NO5/c8-3-1-2(6(11)12)4(9)5(10)7-3/h1,9H,(H,11,12)(H2,7,8,10)
InChIKey
PBDMREJMHMSSCD-UHFFFAOYSA-N
Compound name
3,6-dihydroxy-2-oxo-1H-pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

171.01677 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.02405 129.2
[M+Na]+ 194.00599 138.9
[M-H]- 170.00949 127.4
[M+NH4]+ 189.05059 145.8
[M+K]+ 209.97993 136.1
[M+H-H2O]+ 154.01403 124.1
[M+HCOO]- 216.01497 147.8
[M+CH3COO]- 230.03062 168.4
[M+Na-2H]- 191.99144 133.6
[M]+ 171.01622 127.4
[M]- 171.01732 127.4
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