CID 722608

61938-69-0

Structural Information

Molecular Formula

C₁₃H₁₃BrN₂O

SMILES

C1CCC2=NC3=C(C=C(C=C3)Br)C(=O)N2CC1

InChI

InChI=1S/C13H13BrN2O/c14-9-5-6-11-10(8-9)13(17)16-7-3-1-2-4-12(16)15-11/h5-6,8H,1-4,7H2

InChIKey

UVXPVYCKBNPTSQ-UHFFFAOYSA-N

Compound name

2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 292.02112 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.028396	153.6
[M+Na]+	315.010338	164.6
[M-H]-	291.013844	160.1
[M+NH4]+	310.054943	171.6
[M+K]+	330.984278	156.8
[M+H-H2O]+	275.018380	153.1
[M+HCOO]-	337.019321	169.1
[M+CH3COO]-	351.034971	166.8
[M+Na-2H]-	312.995786	162.1
[M]+	292.02057142	167.5
[M]-	292.02166858	167.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.