CID 129903624

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

Structural Information

Molecular Formula
C20H18BrN3O2
SMILES
C1C(ON=C1Br)CCN2C(=O)CN=C(C3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C20H18BrN3O2/c21-18-12-15(26-23-18)10-11-24-17-9-5-4-8-16(17)20(22-13-19(24)25)14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChIKey
ULWHKZRAEBJHGZ-UHFFFAOYSA-N
Compound name
1-[2-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.05823 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.06551 189.7
[M+Na]+ 434.04745 199.6
[M-H]- 410.05095 200.2
[M+NH4]+ 429.09205 200.9
[M+K]+ 450.02139 191.9
[M+H-H2O]+ 394.05549 186.3
[M+HCOO]- 456.05643 204.3
[M+CH3COO]- 470.07208 200.6
[M+Na-2H]- 432.03290 192.6
[M]+ 411.05768 205.2
[M]- 411.05878 205.2
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.