CID 58181313

1197294-66-8

Structural Information

Molecular Formula
C12H18BrN3O2S
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=CS2)Br
InChI
InChI=1S/C12H18BrN3O2S/c1-12(2,3)18-11(17)16-6-4-15(5-7-16)10-14-9(13)8-19-10/h8H,4-7H2,1-3H3
InChIKey
PJTYRYGVZASDJM-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

347.0303 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.03758 165.6
[M+Na]+ 370.01952 176.3
[M-H]- 346.02302 171.3
[M+NH4]+ 365.06412 181.8
[M+K]+ 385.99346 165.6
[M+H-H2O]+ 330.02756 165.1
[M+HCOO]- 392.02850 175.2
[M+CH3COO]- 406.04415 202.6
[M+Na-2H]- 368.00497 166.8
[M]+ 347.02975 185.0
[M]- 347.03085 185.0
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