CID 109496

68123-42-2

Structural Information

Molecular Formula

C₁₁H₁₂NO₃

SMILES

CC1=[N+](C2=CC=CC=C2O1)CCC(=O)O

InChI

InChI=1S/C11H11NO3/c1-8-12(7-6-11(13)14)9-4-2-3-5-10(9)15-8/h2-5H,6-7H2,1H3/p+1

InChIKey

DLQAPJUEAVEFBX-UHFFFAOYSA-O

Compound name

3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 206.08171 Da
Monoisotopic Mass: 1.7
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]+	207.08899	139.9
[M+Na]+	229.07093	155.1
[M+NH4]+	224.11553	148.6
[M+K]+	245.04487	152.2
[M-H]-	205.07443	143.5
[M+Na-2H]-	227.05638	145.9
[M]+	206.08116	143.4
[M]-	206.08226	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe