CID 101349949

Trilithium(1+) 2-cyano-4,5-dioxidobenzoate

Structural Information

Molecular Formula
C8H5NO4
SMILES
C1=C(C(=CC(=C1O)O)C(=O)O)C#N
InChI
InChI=1S/C8H5NO4/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-2,10-11H,(H,12,13)
InChIKey
MQRLDHMZCOECET-UHFFFAOYSA-N
Compound name
2-cyano-4,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.02185 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.029126 137.1
[M+Na]+ 202.011068 147.9
[M-H]- 178.014574 137.8
[M+NH4]+ 197.055673 153.6
[M+K]+ 217.985008 145.2
[M+H-H2O]+ 162.019110 126.0
[M+HCOO]- 224.020051 154.2
[M+CH3COO]- 238.035701 186.8
[M+Na-2H]- 199.996516 140.5
[M]+ 179.02130142 131.5
[M]- 179.02239858 131.5
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.