CID 71758672

6-(aminomethyl)-2-ethylpyridine-3-carboxylic acid dihydrochloride

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CCC1=C(C=CC(=N1)CN)C(=O)O
InChI
InChI=1S/C9H12N2O2/c1-2-8-7(9(12)13)4-3-6(5-10)11-8/h3-4H,2,5,10H2,1H3,(H,12,13)
InChIKey
SPUPWQYZTVAFBQ-UHFFFAOYSA-N
Compound name
6-(aminomethyl)-2-ethylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.08987 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 138.5
[M+Na]+ 203.079088 146.5
[M-H]- 179.082594 139.5
[M+NH4]+ 198.123693 156.3
[M+K]+ 219.053028 144.1
[M+H-H2O]+ 163.087130 132.1
[M+HCOO]- 225.088071 160.4
[M+CH3COO]- 239.103721 182.0
[M+Na-2H]- 201.064536 142.9
[M]+ 180.08932142 137.6
[M]- 180.09041858 137.6
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.