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]+ 180.02913 137.1
[M+Na]+ 202.01107 147.9
[M-H]- 178.01457 137.8
[M+NH4]+ 197.05567 153.6
[M+K]+ 217.98501 145.2
[M+H-H2O]+ 162.01911 126.0
[M+HCOO]- 224.02005 154.2
[M+CH3COO]- 238.03570 186.8
[M+Na-2H]- 199.99652 140.5
[M]+ 179.02130 131.5
[M]- 179.02240 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.