CID 76848543

1357580-19-8

Structural Information

Molecular Formula

C₉H₁₁BrN₂O

SMILES

C1COCCC1C2=NC=C(C=N2)Br

InChI

InChI=1S/C9H11BrN2O/c10-8-5-11-9(12-6-8)7-1-3-13-4-2-7/h5-7H,1-4H2

InChIKey

AWFXDMOFRNSISC-UHFFFAOYSA-N

Compound name

5-bromo-2-(oxan-4-yl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 242.00548 Da
Monoisotopic Mass: 1.3
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]+	243.012756	144.2
[M+Na]+	264.994698	153.9
[M-H]-	240.998204	150.8
[M+NH4]+	260.039303	161.3
[M+K]+	280.968638	144.7
[M+H-H2O]+	225.002740	142.8
[M+HCOO]-	287.003681	160.6
[M+CH3COO]-	301.019331	158.0
[M+Na-2H]-	262.980146	152.9
[M]+	242.00493142	159.7
[M]-	242.00602858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe