CID 15703351

N-acetylmethionine sulfone(1-)

Structural Information

Molecular Formula
C7H13NO5S
SMILES
CC(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O
InChI
InChI=1S/C7H13NO5S/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChIKey
IVORICMEPQUECP-LURJTMIESA-N
Compound name
(2S)-2-acetamido-4-methylsulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

223.05144 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.05872 145.8
[M+Na]+ 246.04066 151.3
[M-H]- 222.04416 144.6
[M+NH4]+ 241.08526 162.9
[M+K]+ 262.01460 150.3
[M+H-H2O]+ 206.04870 140.6
[M+HCOO]- 268.04964 160.5
[M+CH3COO]- 282.06529 185.2
[M+Na-2H]- 244.02611 146.6
[M]+ 223.05089 148.6
[M]- 223.05199 148.6
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

patents stripe