CID 165949480

Sodium (1-{[(tert-butoxy)carbonyl]amino}cyclopropyl)methanesulfinate

Structural Information

Molecular Formula
C9H17NO4S
SMILES
CC(C)(C)OC(=O)NC1(CC1)CS(=O)O
InChI
InChI=1S/C9H17NO4S/c1-8(2,3)14-7(11)10-9(4-5-9)6-15(12)13/h4-6H2,1-3H3,(H,10,11)(H,12,13)
InChIKey
RXDBZHFRDCXATN-UHFFFAOYSA-N
Compound name
[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.08783 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09511 148.0
[M+Na]+ 258.07705 155.0
[M-H]- 234.08055 150.9
[M+NH4]+ 253.12165 162.3
[M+K]+ 274.05099 153.2
[M+H-H2O]+ 218.08509 143.7
[M+HCOO]- 280.08603 162.7
[M+CH3COO]- 294.10168 189.6
[M+Na-2H]- 256.06250 151.4
[M]+ 235.08728 153.9
[M]- 235.08838 153.9
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

No patent data available for this compound.