CID 2776144

5-methyl-3-phenylisoxazole-4-carboxaldehyde

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

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

InChI

InChI=1S/C11H9NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-7H,1H3

InChIKey

SMSBKEHQYUYAHK-UHFFFAOYSA-N

Compound name

5-methyl-3-phenyl-1,2-oxazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 183
Patents: 187.06332 Da
Monoisotopic Mass: 1.9
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]+	188.070596	136.6
[M+Na]+	210.052538	146.8
[M-H]-	186.056044	143.5
[M+NH4]+	205.097143	155.7
[M+K]+	226.026478	145.1
[M+H-H2O]+	170.060580	129.9
[M+HCOO]-	232.061521	161.3
[M+CH3COO]-	246.077171	181.0
[M+Na-2H]-	208.037986	143.2
[M]+	187.06277142	139.5
[M]-	187.06386858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe