CID 10292702

507479-60-9

Structural Information

Molecular Formula
C14H17BrN2O3S
SMILES
CC(C)(C)OC(=O)N[C@H]1CSC2=C(C=C(C=C2)Br)NC1=O
InChI
InChI=1S/C14H17BrN2O3S/c1-14(2,3)20-13(19)17-10-7-21-11-5-4-8(15)6-9(11)16-12(10)18/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19)/t10-/m0/s1
InChIKey
GRJXIHMRZMVAIG-JTQLQIEISA-N
Compound name
tert-butyl N-[(3R)-7-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

372.01434 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.02162 161.3
[M+Na]+ 395.00356 160.7
[M+NH4]+ 390.04816 164.0
[M+K]+ 410.97750 162.3
[M-H]- 371.00706 160.2
[M+Na-2H]- 392.98901 162.0
[M]+ 372.01379 160.0
[M]- 372.01489 160.0
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