CID 165820616

3-bromo-7-[(tert-butoxy)carbonyl]-5h,6h,7h,8h,9h-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid

Structural Information

Molecular Formula
C13H18BrN3O4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(N=C(N2CC1)Br)C(=O)O
InChI
InChI=1S/C13H18BrN3O4/c1-13(2,3)21-12(20)16-5-4-8-9(10(18)19)15-11(14)17(8)7-6-16/h4-7H2,1-3H3,(H,18,19)
InChIKey
LRWDYVBLBLADJK-UHFFFAOYSA-N
Compound name
3-bromo-7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.04807 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05535 168.3
[M+Na]+ 382.03729 177.3
[M-H]- 358.04079 171.9
[M+NH4]+ 377.08189 182.6
[M+K]+ 398.01123 171.6
[M+H-H2O]+ 342.04533 166.5
[M+HCOO]- 404.04627 179.6
[M+CH3COO]- 418.06192 206.7
[M+Na-2H]- 380.02274 170.7
[M]+ 359.04752 184.0
[M]- 359.04862 184.0
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

No patent data available for this compound.