CID 17754128

S,s-propylthiocysteine

Structural Information

Molecular Formula
C6H13NOS2
SMILES
CCCSSC[C@@H](C=O)N
InChI
InChI=1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/t6-/m1/s1
InChIKey
JOUZYBMKOXDVCY-ZCFIWIBFSA-N
Compound name
(2R)-2-amino-3-(propyldisulfanyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

179.04385 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.051126 136.1
[M+Na]+ 202.033068 142.0
[M-H]- 178.036574 135.3
[M+NH4]+ 197.077673 155.9
[M+K]+ 218.007008 138.6
[M+H-H2O]+ 162.041110 130.2
[M+HCOO]- 224.042051 147.8
[M+CH3COO]- 238.057701 181.9
[M+Na-2H]- 200.018516 135.3
[M]+ 179.04330142 138.1
[M]- 179.04439858 138.1
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