CID 129868439

1-[4-(3-bromo-4,5-dihydroisoxazol-5-yl)butyl]-5-phenyl-3h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C22H22BrN3O2
SMILES
C1C(ON=C1Br)CCCCN2C(=O)CN=C(C3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C22H22BrN3O2/c23-20-14-17(28-25-20)10-6-7-13-26-19-12-5-4-11-18(19)22(24-15-21(26)27)16-8-2-1-3-9-16/h1-5,8-9,11-12,17H,6-7,10,13-15H2
InChIKey
MZKNZUSHIACUKK-UHFFFAOYSA-N
Compound name
1-[4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)butyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.08954 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.09682 198.2
[M+Na]+ 462.07876 207.2
[M-H]- 438.08226 208.3
[M+NH4]+ 457.12336 208.4
[M+K]+ 478.05270 199.2
[M+H-H2O]+ 422.08680 194.4
[M+HCOO]- 484.08774 212.2
[M+CH3COO]- 498.10339 208.3
[M+Na-2H]- 460.06421 200.0
[M]+ 439.08899 214.3
[M]- 439.09009 214.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.