CID 84076243

Tert-butyl 6-amino-1,4-thiazepane-4-carboxylate

Structural Information

Molecular Formula

C₁₀H₂₀N₂O₂S

SMILES

CC(C)(C)OC(=O)N1CCSCC(C1)N

InChI

InChI=1S/C10H20N2O2S/c1-10(2,3)14-9(13)12-4-5-15-7-8(11)6-12/h8H,4-7,11H2,1-3H3

InChIKey

VYVXQVCOGCKMAG-UHFFFAOYSA-N

Compound name

tert-butyl 6-amino-1,4-thiazepane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.12454 Da
Monoisotopic Mass: 0.7
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]+	233.131816	150.5
[M+Na]+	255.113758	152.6
[M-H]-	231.117264	152.5
[M+NH4]+	250.158363	165.8
[M+K]+	271.087698	156.3
[M+H-H2O]+	215.121800	143.8
[M+HCOO]-	277.122741	161.8
[M+CH3COO]-	291.138391	190.9
[M+Na-2H]-	253.099206	150.2
[M]+	232.12399142	145.3
[M]-	232.12508858	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.