CID 16769067

3-methyl-2-{[(pyridin-2-yl)methyl]amino}butanoic acid dihydrochloride

Structural Information

Molecular Formula
C11H16N2O2
SMILES
CC(C)C(C(=O)O)NCC1=CC=CC=N1
InChI
InChI=1S/C11H16N2O2/c1-8(2)10(11(14)15)13-7-9-5-3-4-6-12-9/h3-6,8,10,13H,7H2,1-2H3,(H,14,15)
InChIKey
PAGOTMUQCHLDNG-UHFFFAOYSA-N
Compound name
3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.12119 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.12847 148.1
[M+Na]+ 231.11041 152.8
[M-H]- 207.11391 148.6
[M+NH4]+ 226.15501 164.2
[M+K]+ 247.08435 151.2
[M+H-H2O]+ 191.11845 141.0
[M+HCOO]- 253.11939 167.9
[M+CH3COO]- 267.13504 188.1
[M+Na-2H]- 229.09586 151.4
[M]+ 208.12064 146.9
[M]- 208.12174 146.9
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.