CID 4961765

2-ethanesulfonamido-4-(methylsulfanyl)butanoic acid

Structural Information

Molecular Formula
C7H15NO4S2
SMILES
CCS(=O)(=O)NC(CCSC)C(=O)O
InChI
InChI=1S/C7H15NO4S2/c1-3-14(11,12)8-6(7(9)10)4-5-13-2/h6,8H,3-5H2,1-2H3,(H,9,10)
InChIKey
MJTCKHBNYRVDBV-UHFFFAOYSA-N
Compound name
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.04425 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05153 151.1
[M+Na]+ 264.03347 155.9
[M-H]- 240.03697 149.1
[M+NH4]+ 259.07807 167.4
[M+K]+ 280.00741 152.6
[M+H-H2O]+ 224.04151 145.2
[M+HCOO]- 286.04245 160.2
[M+CH3COO]- 300.05810 188.5
[M+Na-2H]- 262.01892 150.9
[M]+ 241.04370 154.2
[M]- 241.04480 154.2
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.