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 166.5
[M+Na]+ 395.00356 173.9
[M-H]- 371.00706 171.5
[M+NH4]+ 390.04816 181.1
[M+K]+ 410.97750 167.1
[M+H-H2O]+ 355.01160 166.0
[M+HCOO]- 417.01254 175.9
[M+CH3COO]- 431.02819 209.5
[M+Na-2H]- 392.98901 170.1
[M]+ 372.01379 181.4
[M]- 372.01489 181.4
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