CID 91819827

Homoisoalliin

Structural Information

Molecular Formula

C₇H₁₃NO₃S

SMILES

CC/C=C/S(=O)C[C@@H](C(=O)O)N

InChI

InChI=1S/C7H13NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h3-4,6H,2,5,8H2,1H3,(H,9,10)/b4-3+/t6-,12?/m0/s1

InChIKey

SNXJMSVHWSIWAN-DAWATQQYSA-N

Compound name

(2R)-2-amino-3-[(E)-but-1-enyl]sulfinylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 191.06161 Da
Monoisotopic Mass: -3.0
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]+	192.06889	142.9
[M+Na]+	214.05083	149.0
[M+NH4]+	209.09543	148.4
[M+K]+	230.02477	144.5
[M-H]-	190.05433	140.1
[M+Na-2H]-	212.03628	142.6
[M]+	191.06106	142.8
[M]-	191.06216	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe