CID 12895993

3-[methyl(pyridin-4-yl)amino]propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CN(CCC(=O)O)C1=CC=NC=C1
InChI
InChI=1S/C9H12N2O2/c1-11(7-4-9(12)13)8-2-5-10-6-3-8/h2-3,5-6H,4,7H2,1H3,(H,12,13)
InChIKey
VMRJOYCQTCCSEC-UHFFFAOYSA-N
Compound name
3-[methyl(pyridin-4-yl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

180.08987 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 138.1
[M+Na]+ 203.07909 144.4
[M-H]- 179.08259 140.3
[M+NH4]+ 198.12369 156.2
[M+K]+ 219.05303 143.7
[M+H-H2O]+ 163.08713 131.0
[M+HCOO]- 225.08807 161.1
[M+CH3COO]- 239.10372 183.6
[M+Na-2H]- 201.06454 144.3
[M]+ 180.08932 138.7
[M]- 180.09042 138.7
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