CID 22617241

3222-53-5

Structural Information

Molecular Formula
C8H9NO2
SMILES
CCC1=CC(=CN=C1)C(=O)O
InChI
InChI=1S/C8H9NO2/c1-2-6-3-7(8(10)11)5-9-4-6/h3-5H,2H2,1H3,(H,10,11)
InChIKey
NAYFQDVGAZMKLL-UHFFFAOYSA-N
Compound name
5-ethylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

151.06332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 129.2
[M+Na]+ 174.05254 137.6
[M-H]- 150.05604 130.5
[M+NH4]+ 169.09714 148.5
[M+K]+ 190.02648 135.8
[M+H-H2O]+ 134.06058 123.2
[M+HCOO]- 196.06152 151.0
[M+CH3COO]- 210.07717 173.4
[M+Na-2H]- 172.03799 135.6
[M]+ 151.06277 129.3
[M]- 151.06387 129.3
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