CID 39948

51234-52-7

Structural Information

Molecular Formula

C₁₇H₁₅NO₃

SMILES

CCOC(=O)CC1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3

InChI

InChI=1S/C17H15NO3/c1-2-20-16(19)11-12-8-9-14-15(10-12)21-17(18-14)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3

InChIKey

NYRJACZZPCHARO-UHFFFAOYSA-N

Compound name

ethyl 2-(2-phenyl-1,3-benzoxazol-6-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 281.1052 Da
Monoisotopic Mass: 3.6
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]+	282.112476	163.5
[M+Na]+	304.094418	172.9
[M-H]-	280.097924	171.1
[M+NH4]+	299.139023	179.5
[M+K]+	320.068358	170.1
[M+H-H2O]+	264.102460	155.4
[M+HCOO]-	326.103401	186.4
[M+CH3COO]-	340.119051	176.4
[M+Na-2H]-	302.079866	169.2
[M]+	281.10465142	169.3
[M]-	281.10574858	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe