CID 16769694

1251923-50-8

Structural Information

Molecular Formula
C9H12N2O2
SMILES
C1=CC(=CN=C1)CNCCC(=O)O
InChI
InChI=1S/C9H12N2O2/c12-9(13)3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7H2,(H,12,13)
InChIKey
FWAMEGKRKNQPON-UHFFFAOYSA-N
Compound name
3-(pyridin-3-ylmethylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

180.08987 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 138.2
[M+Na]+ 203.079088 144.2
[M-H]- 179.082594 138.8
[M+NH4]+ 198.123693 155.6
[M+K]+ 219.053028 142.1
[M+H-H2O]+ 163.087130 131.2
[M+HCOO]- 225.088071 160.7
[M+CH3COO]- 239.103721 180.2
[M+Na-2H]- 201.064536 145.1
[M]+ 180.08932142 137.5
[M]- 180.09041858 137.5
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

patents stripe