CID 2779168

57193-17-6

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

CC1(COC(=N1)C2=CC(=C(C=C2)OC)OC)C

InChI

InChI=1S/C13H17NO3/c1-13(2)8-17-12(14-13)9-5-6-10(15-3)11(7-9)16-4/h5-7H,8H2,1-4H3

InChIKey

LLBMTOGCQQKFAR-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 235.12085 Da
Monoisotopic Mass: 2.0
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]+	236.128126	149.7
[M+Na]+	258.110068	159.4
[M-H]-	234.113574	156.6
[M+NH4]+	253.154673	169.2
[M+K]+	274.084008	158.9
[M+H-H2O]+	218.118110	143.3
[M+HCOO]-	280.119051	172.3
[M+CH3COO]-	294.134701	190.9
[M+Na-2H]-	256.095516	154.9
[M]+	235.12030142	154.8
[M]-	235.12139858	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe