CID 20504852

3-(methylamino)propane-1-sulfonic acid

Structural Information

Molecular Formula
C4H11NO3S
SMILES
CNCCCS(=O)(=O)O
InChI
InChI=1S/C4H11NO3S/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)
InChIKey
ZLBZKWPINAVJOK-UHFFFAOYSA-N
Compound name
3-(methylamino)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

278
Patents

153.04596 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.053236 129.2
[M+Na]+ 176.035178 136.5
[M-H]- 152.038684 128.4
[M+NH4]+ 171.079783 149.7
[M+K]+ 192.009118 134.9
[M+H-H2O]+ 136.043220 124.5
[M+HCOO]- 198.044161 147.0
[M+CH3COO]- 212.059811 171.7
[M+Na-2H]- 174.020626 134.1
[M]+ 153.04541142 131.3
[M]- 153.04650858 131.3
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