CID 165815908

2869877-82-5

Structural Information

Molecular Formula
C12H17BrN2O2S
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=CSC(=N2)Br
InChI
InChI=1S/C12H17BrN2O2S/c1-12(2,3)17-11(16)15-6-4-5-9(15)8-7-18-10(13)14-8/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKey
NMGCZQCKPFCHOH-VIFPVBQESA-N
Compound name
tert-butyl (2S)-2-(2-bromo-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.0194 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.02668 166.7
[M+Na]+ 355.00862 178.7
[M-H]- 331.01212 174.5
[M+NH4]+ 350.05322 186.8
[M+K]+ 370.98256 168.6
[M+H-H2O]+ 315.01666 167.2
[M+HCOO]- 377.01760 179.7
[M+CH3COO]- 391.03325 199.9
[M+Na-2H]- 352.99407 166.4
[M]+ 332.01885 187.7
[M]- 332.01995 187.7
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.