CID 88537948

1382038-22-3

Structural Information

Molecular Formula
C12H23NO5S
SMILES
CC(C)(C)OC(=O)N1CCCCC(C1)OS(=O)(=O)C
InChI
InChI=1S/C12H23NO5S/c1-12(2,3)17-11(14)13-8-6-5-7-10(9-13)18-19(4,15)16/h10H,5-9H2,1-4H3
InChIKey
DLKFPJUDYZGXOA-UHFFFAOYSA-N
Compound name
tert-butyl 3-methylsulfonyloxyazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

293.1297 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13698 161.0
[M+Na]+ 316.11892 163.3
[M-H]- 292.12242 163.4
[M+NH4]+ 311.16352 174.2
[M+K]+ 332.09286 168.1
[M+H-H2O]+ 276.12696 154.9
[M+HCOO]- 338.12790 170.9
[M+CH3COO]- 352.14355 197.3
[M+Na-2H]- 314.10437 162.1
[M]+ 293.12915 160.5
[M]- 293.13025 160.5
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