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 148.4
[M+Na]+ 248.07674 153.9
[M-H]- 224.08024 147.8
[M+NH4]+ 243.12134 162.6
[M+K]+ 264.05068 146.4
[M+H-H2O]+ 208.08478 144.4
[M+HCOO]- 270.08572 166.7
[M+CH3COO]- 284.10137 179.1
[M+Na-2H]- 246.06219 152.5
[M]+ 225.08697 145.1
[M]- 225.08807 145.1
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.