CID 53433826

478828-53-4

Structural Information

Molecular Formula

C₁₂H₁₃BrN₂O

SMILES

C1CCOC(C1)N2C3=C(C=C(C=C3)Br)C=N2

InChI

InChI=1S/C12H13BrN2O/c13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12/h4-5,7-8,12H,1-3,6H2

InChIKey

SOSQXTINASWATM-UHFFFAOYSA-N

Compound name

5-bromo-1-(oxan-2-yl)indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 245
Patents: 280.02112 Da
Monoisotopic Mass: 3.0
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]+	281.02840	155.5
[M+Na]+	303.01034	167.1
[M-H]-	279.01384	163.6
[M+NH4]+	298.05494	174.2
[M+K]+	318.98428	157.1
[M+H-H2O]+	263.01838	154.5
[M+HCOO]-	325.01932	172.9
[M+CH3COO]-	339.03497	169.7
[M+Na-2H]-	300.99579	162.6
[M]+	280.02057	173.3
[M]-	280.02167	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe