CID 78961954

1334492-54-4

Structural Information

Molecular Formula

C₈H₁₂BrNO

SMILES

CC(C)(C)C1=CN=C(O1)CBr

InChI

InChI=1S/C8H12BrNO/c1-8(2,3)6-5-10-7(4-9)11-6/h5H,4H2,1-3H3

InChIKey

UUGLYJOGUDPWFG-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-5-tert-butyl-1,3-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 217.01022 Da
Monoisotopic Mass: 2.6
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]+	218.01750	142.1
[M+Na]+	239.99944	154.8
[M-H]-	216.00294	148.2
[M+NH4]+	235.04404	164.1
[M+K]+	255.97338	145.9
[M+H-H2O]+	200.00748	142.7
[M+HCOO]-	262.00842	161.9
[M+CH3COO]-	276.02407	184.3
[M+Na-2H]-	237.98489	150.2
[M]+	217.00967	163.1
[M]-	217.01077	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe