CID 65690

Dacisteine

Structural Information

Molecular Formula
C7H11NO4S
SMILES
CC(=O)N[C@@H](CSC(=O)C)C(=O)O
InChI
InChI=1S/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1
InChIKey
HSPYGHDTVQJUDE-LURJTMIESA-N
Compound name
(2R)-2-acetamido-3-acetylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

244
Patents

205.04088 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04816 144.3
[M+Na]+ 228.03010 149.2
[M-H]- 204.03360 143.0
[M+NH4]+ 223.07470 162.2
[M+K]+ 244.00404 148.4
[M+H-H2O]+ 188.03814 138.7
[M+HCOO]- 250.03908 159.0
[M+CH3COO]- 264.05473 183.8
[M+Na-2H]- 226.01555 142.7
[M]+ 205.04033 146.1
[M]- 205.04143 146.1
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