CID 7408371

108646-71-5

Structural Information

Molecular Formula
C7H13NO4S
SMILES
CC(=O)N[C@@H](CCS(=O)C)C(=O)O
InChI
InChI=1S/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-,13?/m0/s1
InChIKey
NPIMMZJBURSMON-YLTHGKPTSA-N
Compound name
(2S)-2-acetamido-4-methylsulfinylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

36
Patents

207.05653 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06381 144.5
[M+Na]+ 230.04575 149.2
[M-H]- 206.04925 143.1
[M+NH4]+ 225.09035 162.2
[M+K]+ 246.01969 148.5
[M+H-H2O]+ 190.05379 138.8
[M+HCOO]- 252.05473 159.1
[M+CH3COO]- 266.07038 184.6
[M+Na-2H]- 228.03120 142.9
[M]+ 207.05598 146.4
[M]- 207.05708 146.4
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