CID 53650916

Allyl cysteine

Structural Information

Molecular Formula
C6H11NO2S
SMILES
C=CCN[C@@H](CS)C(=O)O
InChI
InChI=1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/t5-/m0/s1
InChIKey
AMPHKYRLSOPVBX-YFKPBYRVSA-N
Compound name
(2R)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

267
References

669
Patents

161.05106 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05834 134.3
[M+Na]+ 184.04028 140.0
[M-H]- 160.04378 133.1
[M+NH4]+ 179.08488 154.2
[M+K]+ 200.01422 138.1
[M+H-H2O]+ 144.04832 129.1
[M+HCOO]- 206.04926 150.7
[M+CH3COO]- 220.06491 177.0
[M+Na-2H]- 182.02573 135.2
[M]+ 161.05051 135.0
[M]- 161.05161 135.0
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.