CID 1551278

881-90-3

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

CC1=N/C(=C/C2=CC=CC=C2)/C(=O)O1

InChI

InChI=1S/C11H9NO2/c1-8-12-10(11(13)14-8)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+

InChIKey

BWQBTJRPSDVWIR-JXMROGBWSA-N

Compound name

(4E)-4-benzylidene-2-methyl-1,3-oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 55
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	137.4
[M+Na]+	210.052538	146.9
[M-H]-	186.056044	143.9
[M+NH4]+	205.097143	156.4
[M+K]+	226.026478	144.8
[M+H-H2O]+	170.060580	130.7
[M+HCOO]-	232.061521	160.8
[M+CH3COO]-	246.077171	179.8
[M+Na-2H]-	208.037986	143.0
[M]+	187.06277142	138.1
[M]-	187.06386858	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe