CID 138040895

2243521-77-7

Structural Information

Molecular Formula
C13H18BrNO2S
SMILES
CC(C)(C)OC(=O)N1CCCC2=C(C1)C=C(S2)Br
InChI
InChI=1S/C13H18BrNO2S/c1-13(2,3)17-12(16)15-6-4-5-10-9(8-15)7-11(14)18-10/h7H,4-6,8H2,1-3H3
InChIKey
NICKSXKGRYQRJX-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

331.02417 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03145 156.5
[M+Na]+ 354.01339 156.0
[M+NH4]+ 349.05799 160.3
[M+K]+ 369.98733 158.2
[M-H]- 330.01689 155.4
[M+Na-2H]- 351.99884 156.8
[M]+ 331.02362 155.3
[M]- 331.02472 155.3
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