CID 49844272

1038555-08-6

Structural Information

Molecular Formula

C₁₂H₁₉N₃O₂S

SMILES

CC(C)(C)OC(=O)N[C@H]1CCC2=C(C1)SC(=N2)N

InChI

InChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)14-7-4-5-8-9(6-7)18-10(13)15-8/h7H,4-6H2,1-3H3,(H2,13,15)(H,14,16)/t7-/m0/s1

InChIKey

CBTULJANIYAMDM-ZETCQYMHSA-N

Compound name

tert-butyl N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 269.1198 Da
Monoisotopic Mass: 2.1
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]+	270.127076	161.8
[M+Na]+	292.109018	167.9
[M-H]-	268.112524	164.2
[M+NH4]+	287.153623	179.8
[M+K]+	308.082958	165.3
[M+H-H2O]+	252.117060	155.8
[M+HCOO]-	314.118001	176.1
[M+CH3COO]-	328.133651	198.9
[M+Na-2H]-	290.094466	163.2
[M]+	269.11925142	161.6
[M]-	269.12034858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe