CID 12313329

L-nicotianine

Structural Information

Molecular Formula
C10H13N2O4
SMILES
C1=CC(=C[N+](=C1)CCC(C(=O)O)N)C(=O)O
InChI
InChI=1S/C10H12N2O4/c11-8(10(15)16)3-5-12-4-1-2-7(6-12)9(13)14/h1-2,4,6,8H,3,5,11H2,(H-,13,14,15,16)/p+1
InChIKey
ZPRKDLMMZXBFPH-UHFFFAOYSA-O
Compound name
1-(3-amino-3-carboxypropyl)pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.08752 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09480 146.4
[M+Na]+ 248.07674 156.8
[M+NH4]+ 243.12134 152.1
[M+K]+ 264.05068 155.3
[M-H]- 224.08024 146.5
[M+Na-2H]- 246.06219 150.1
[M]+ 225.08697 147.6
[M]- 225.08807 147.6
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.