CID 13026935

5-cyano-2-hydroxybenzoic acid

Structural Information

Molecular Formula
C8H5NO3
SMILES
C1=CC(=C(C=C1C#N)C(=O)O)O
InChI
InChI=1S/C8H5NO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,(H,11,12)
InChIKey
XUNYRQCTAPBWCF-UHFFFAOYSA-N
Compound name
5-cyano-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

232
Patents

163.02695 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03423 133.9
[M+Na]+ 186.01617 144.5
[M-H]- 162.01967 135.5
[M+NH4]+ 181.06077 151.4
[M+K]+ 201.99011 141.7
[M+H-H2O]+ 146.02421 122.6
[M+HCOO]- 208.02515 152.2
[M+CH3COO]- 222.04080 185.9
[M+Na-2H]- 184.00162 138.5
[M]+ 163.02640 128.3
[M]- 163.02750 128.3
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