CID 164643

Betonicine

Structural Information

Molecular Formula

C₇H₁₄NO₃

SMILES

C[N+]1(C[C@@H](C[C@H]1C(=O)O)O)C

InChI

InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6+/m1/s1

InChIKey

MUNWAHDYFVYIKH-RITPCOANSA-O

Compound name

(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 251
Patents: 160.09737 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	161.10465	130.5
[M+Na]+	183.08659	138.4
[M-H]-	159.09009	130.8
[M+NH4]+	178.13119	152.6
[M+K]+	199.06053	131.6
[M+H-H2O]+	143.09463	129.5
[M+HCOO]-	205.09557	148.7
[M+CH3COO]-	219.11122	164.3
[M+Na-2H]-	181.07204	136.0
[M]+	160.09682	126.5
[M]-	160.09792	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe