CID 24701506

2-(propane-1-sulfonyl)propanoic acid

Structural Information

Molecular Formula
C6H12O4S
SMILES
CCCS(=O)(=O)C(C)C(=O)O
InChI
InChI=1S/C6H12O4S/c1-3-4-11(9,10)5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
MRNYYZAKYTZNIZ-UHFFFAOYSA-N
Compound name
2-propylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

180.04562 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05290 138.9
[M+Na]+ 203.03484 146.3
[M+NH4]+ 198.07944 144.5
[M+K]+ 219.00878 142.3
[M-H]- 179.03834 135.1
[M+Na-2H]- 201.02029 139.3
[M]+ 180.04507 138.9
[M]- 180.04617 138.9
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