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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	263.142376	154.8
[M+Na]+	285.124318	158.3
[M-H]-	261.127824	157.5
[M+NH4]+	280.168923	171.0
[M+K]+	301.098258	161.5
[M+H-H2O]+	245.132360	148.8
[M+HCOO]-	307.133301	166.7
[M+CH3COO]-	321.148951	195.5
[M+Na-2H]-	283.109766	156.0
[M]+	262.13455142	151.5
[M]-	262.13564858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.