CID 15591739

87027-39-2

Structural Information

Molecular Formula

C₉H₁₂BrNO₃

SMILES

CC(C)(C)OC(=O)C1=COC(=N1)CBr

InChI

InChI=1S/C9H12BrNO3/c1-9(2,3)14-8(12)6-5-13-7(4-10)11-6/h5H,4H2,1-3H3

InChIKey

OVULLLZBCDDFSV-UHFFFAOYSA-N

Compound name

tert-butyl 2-(bromomethyl)-1,3-oxazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 261.00006 Da
Monoisotopic Mass: 2.1
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]+	262.00734	151.0
[M+Na]+	283.98928	163.0
[M-H]-	259.99278	157.0
[M+NH4]+	279.03388	171.0
[M+K]+	299.96322	154.7
[M+H-H2O]+	243.99732	151.2
[M+HCOO]-	305.99826	170.1
[M+CH3COO]-	320.01391	190.2
[M+Na-2H]-	281.97473	157.6
[M]+	260.99951	173.7
[M]-	261.00061	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe