CID 28773888

3-(dimethylsulfamoyl)propanoic acid

Structural Information

Molecular Formula
C5H11NO4S
SMILES
CN(C)S(=O)(=O)CCC(=O)O
InChI
InChI=1S/C5H11NO4S/c1-6(2)11(9,10)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKey
XFRUNZANVRBDAP-UHFFFAOYSA-N
Compound name
3-(dimethylsulfamoyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

181.04088 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04816 134.8
[M+Na]+ 204.03010 141.8
[M-H]- 180.03360 135.5
[M+NH4]+ 199.07470 154.7
[M+K]+ 220.00404 141.8
[M+H-H2O]+ 164.03814 129.8
[M+HCOO]- 226.03908 152.3
[M+CH3COO]- 240.05473 180.2
[M+Na-2H]- 202.01555 137.9
[M]+ 181.04033 138.8
[M]- 181.04143 138.8
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