CID 19359201

3-cyano-5-hydroxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

163.02695 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.034226 133.9
[M+Na]+ 186.016168 144.5
[M-H]- 162.019674 135.5
[M+NH4]+ 181.060773 151.4
[M+K]+ 201.990108 141.7
[M+H-H2O]+ 146.024210 122.6
[M+HCOO]- 208.025151 152.2
[M+CH3COO]- 222.040801 185.9
[M+Na-2H]- 184.001616 138.5
[M]+ 163.02640142 128.3
[M]- 163.02749858 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