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 162.9
[M+Na]+ 354.01339 171.8
[M-H]- 330.01689 169.7
[M+NH4]+ 349.05799 181.9
[M+K]+ 369.98733 165.3
[M+H-H2O]+ 314.02143 163.7
[M+HCOO]- 376.02237 173.6
[M+CH3COO]- 390.03802 202.4
[M+Na-2H]- 351.99884 164.6
[M]+ 331.02362 179.7
[M]- 331.02472 179.7
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

patents stripe