CID 129987328

Sodium 3-{[(tert-butoxy)carbonyl]amino}butane-1-sulfinate

Structural Information

Molecular Formula
C9H19NO4S
SMILES
CC(CCS(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C9H19NO4S/c1-7(5-6-15(12)13)10-8(11)14-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)(H,12,13)
InChIKey
AFLXCQZGLGPNPH-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.10349 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.110766 154.4
[M+Na]+ 260.092708 158.9
[M-H]- 236.096214 153.0
[M+NH4]+ 255.137313 171.5
[M+K]+ 276.066648 158.2
[M+H-H2O]+ 220.100750 149.0
[M+HCOO]- 282.101691 167.9
[M+CH3COO]- 296.117341 189.4
[M+Na-2H]- 258.078156 154.0
[M]+ 237.10294142 157.8
[M]- 237.10403858 157.8
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

No patent data available for this compound.