CID 704150

315692-86-5

Structural Information

Molecular Formula

C₁₃H₁₃NO₄

SMILES

CC1=C(C(=NO1)C)COC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-4-10(6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)

InChIKey

NSODFQJPVJFTLK-UHFFFAOYSA-N

Compound name

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 247.08446 Da
Monoisotopic Mass: 2.2
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]+	248.091736	152.7
[M+Na]+	270.073678	161.8
[M-H]-	246.077184	158.4
[M+NH4]+	265.118283	168.7
[M+K]+	286.047618	160.5
[M+H-H2O]+	230.081720	145.8
[M+HCOO]-	292.082661	174.6
[M+CH3COO]-	306.098311	190.8
[M+Na-2H]-	268.059126	155.9
[M]+	247.08391142	157.1
[M]-	247.08500858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe