CID 165950324

Tert-butyl 1-imino-5-methyl-1-oxo-1lambda6,4-thiazepane-4-carboxylate

Structural Information

Molecular Formula
C11H22N2O3S
SMILES
CC1CCS(=N)(=O)CCN1C(=O)OC(C)(C)C
InChI
InChI=1S/C11H22N2O3S/c1-9-5-7-17(12,15)8-6-13(9)10(14)16-11(2,3)4/h9,12H,5-8H2,1-4H3
InChIKey
VXBXNOGFRBPHTM-UHFFFAOYSA-N
Compound name
tert-butyl 1-imino-5-methyl-1-oxo-1,4-thiazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1351 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14238 154.8
[M+Na]+ 285.12432 158.3
[M-H]- 261.12782 157.5
[M+NH4]+ 280.16892 171.0
[M+K]+ 301.09826 161.5
[M+H-H2O]+ 245.13236 148.8
[M+HCOO]- 307.13330 166.7
[M+CH3COO]- 321.14895 195.5
[M+Na-2H]- 283.10977 156.0
[M]+ 262.13455 151.5
[M]- 262.13565 151.5
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

No patent data available for this compound.