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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.13182 150.5
[M+Na]+ 255.11376 152.6
[M-H]- 231.11726 152.5
[M+NH4]+ 250.15836 165.8
[M+K]+ 271.08770 156.3
[M+H-H2O]+ 215.12180 143.8
[M+HCOO]- 277.12274 161.8
[M+CH3COO]- 291.13839 190.9
[M+Na-2H]- 253.09921 150.2
[M]+ 232.12399 145.3
[M]- 232.12509 145.3
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.