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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06889 142.0
[M+Na]+ 214.05083 147.2
[M-H]- 190.05433 140.1
[M+NH4]+ 209.09543 160.3
[M+K]+ 230.02477 145.0
[M+H-H2O]+ 174.05887 136.5
[M+HCOO]- 236.05981 156.8
[M+CH3COO]- 250.07546 180.9
[M+Na-2H]- 212.03628 140.3
[M]+ 191.06106 142.0
[M]- 191.06216 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe