CID 137945237

Sodium 3-(tert-butylcarbamoyl)propane-1-sulfonate

Structural Information

Molecular Formula
C8H17NO4S
SMILES
CC(C)(C)NC(=O)CCCS(=O)(=O)O
InChI
InChI=1S/C8H17NO4S/c1-8(2,3)9-7(10)5-4-6-14(11,12)13/h4-6H2,1-3H3,(H,9,10)(H,11,12,13)
InChIKey
PYWVSOHIHGKSFI-UHFFFAOYSA-N
Compound name
4-(tert-butylamino)-4-oxobutane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08783 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09511 149.1
[M+Na]+ 246.07705 155.0
[M-H]- 222.08055 147.9
[M+NH4]+ 241.12165 166.8
[M+K]+ 262.05099 153.4
[M+H-H2O]+ 206.08509 144.3
[M+HCOO]- 268.08603 163.6
[M+CH3COO]- 282.10168 184.9
[M+Na-2H]- 244.06250 152.4
[M]+ 223.08728 152.1
[M]- 223.08838 152.1
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.