CID 350625

(r)c(r)s-s-propylcysteine sulfoxide

Structural Information

Molecular Formula
C6H13NO3S
SMILES
CCCS(=O)CC(C(=O)O)N
InChI
InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
InChIKey
JZKMSAGUCSIIAH-UHFFFAOYSA-N
Compound name
2-amino-3-propylsulfinylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

314
Patents

179.06161 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06889 138.4
[M+Na]+ 202.05083 143.7
[M-H]- 178.05433 136.7
[M+NH4]+ 197.09543 157.2
[M+K]+ 218.02477 142.4
[M+H-H2O]+ 162.05887 133.0
[M+HCOO]- 224.05981 153.4
[M+CH3COO]- 238.07546 179.5
[M+Na-2H]- 200.03628 137.2
[M]+ 179.06106 138.9
[M]- 179.06216 138.9
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.