CID 905953

Methyl 5-phenylisoxazole-3-carboxylate

Structural Information

Molecular Formula

C₁₁H₉NO₃

SMILES

COC(=O)C1=NOC(=C1)C2=CC=CC=C2

InChI

InChI=1S/C11H9NO3/c1-14-11(13)9-7-10(15-12-9)8-5-3-2-4-6-8/h2-7H,1H3

InChIKey

XMPLCJOQBDGMKT-UHFFFAOYSA-N

Compound name

methyl 5-phenyl-1,2-oxazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 59
Patents: 203.05824 Da
Monoisotopic Mass: 2.8
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]+	204.06552	141.6
[M+Na]+	226.04746	155.0
[M+NH4]+	221.09206	149.4
[M+K]+	242.02140	151.4
[M-H]-	202.05096	145.4
[M+Na-2H]-	224.03291	149.2
[M]+	203.05769	144.5
[M]-	203.05879	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe