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

27
Patents

269.1198 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.12708 161.8
[M+Na]+ 292.10902 167.9
[M-H]- 268.11252 164.2
[M+NH4]+ 287.15362 179.8
[M+K]+ 308.08296 165.3
[M+H-H2O]+ 252.11706 155.8
[M+HCOO]- 314.11800 176.1
[M+CH3COO]- 328.13365 198.9
[M+Na-2H]- 290.09447 163.2
[M]+ 269.11925 161.6
[M]- 269.12035 161.6
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

patents stripe