CID 132427830

2138235-56-8

Structural Information

Molecular Formula

C₈H₁₂BrNO

SMILES

CC1=NOC(=C1CBr)C(C)C

InChI

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

InChIKey

ZHNODQYNJXVPND-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-3-methyl-5-propan-2-yl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 217.01022 Da
Monoisotopic Mass: 2.5
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]+	218.017496	141.2
[M+Na]+	239.999438	154.0
[M-H]-	216.002944	147.3
[M+NH4]+	235.044043	163.2
[M+K]+	255.973378	145.1
[M+H-H2O]+	200.007480	141.4
[M+HCOO]-	262.008421	161.5
[M+CH3COO]-	276.024071	186.4
[M+Na-2H]-	237.984886	146.9
[M]+	217.00967142	162.5
[M]-	217.01076858	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.