CID 22789047

(l)-3-(propargylsulfenyl)-alanine

Structural Information

Molecular Formula
C6H9NO2S
SMILES
C#CCSC[C@@H](C(=O)O)N
InChI
InChI=1S/C6H9NO2S/c1-2-3-10-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1
InChIKey
JAKVEOCMEMGHGB-YFKPBYRVSA-N
Compound name
(2R)-2-amino-3-prop-2-ynylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

364
Patents

159.0354 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.04268 137.4
[M+Na]+ 182.02462 145.5
[M-H]- 158.02812 136.0
[M+NH4]+ 177.06922 155.3
[M+K]+ 197.99856 143.8
[M+H-H2O]+ 142.03266 126.6
[M+HCOO]- 204.03360 148.2
[M+CH3COO]- 218.04925 184.3
[M+Na-2H]- 180.01007 137.0
[M]+ 159.03485 132.1
[M]- 159.03595 132.2
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