CID 71651202

1352925-59-7

Structural Information

Molecular Formula
C12H17BrN2O2S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)SC(=N2)Br
InChI
InChI=1S/C12H17BrN2O2S/c1-12(2,3)17-11(16)15-6-4-8-9(5-7-15)18-10(13)14-8/h4-7H2,1-3H3
InChIKey
UXPOCQZUOREPHC-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 160.4
[M+Na]+ 355.00862 169.9
[M-H]- 331.01212 166.2
[M+NH4]+ 350.05322 178.2
[M+K]+ 370.98256 163.5
[M+H-H2O]+ 315.01666 160.2
[M+HCOO]- 377.01760 170.5
[M+CH3COO]- 391.03325 202.1
[M+Na-2H]- 352.99407 162.7
[M]+ 332.01885 177.4
[M]- 332.01995 177.4
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