CID 71310670

1119449-35-2

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

CC1=C(C(=NO1)C2=CC=C(C=C2)Br)C=O

InChI

InChI=1S/C11H8BrNO2/c1-7-10(6-14)11(13-15-7)8-2-4-9(12)5-3-8/h2-6H,1H3

InChIKey

YQMIITZUGLDSDU-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.97385 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]+	265.981126	148.6
[M+Na]+	287.963068	162.4
[M-H]-	263.966574	158.1
[M+NH4]+	283.007673	168.6
[M+K]+	303.937008	152.5
[M+H-H2O]+	247.971110	148.3
[M+HCOO]-	309.972051	170.8
[M+CH3COO]-	323.987701	192.0
[M+Na-2H]-	285.948516	155.3
[M]+	264.97330142	170.4
[M]-	264.97439858	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.