CID 108641

54919-49-2

Structural Information

Molecular Formula

C₁₆H₁₆NO

SMILES

CC[N+]1=C(OC2=C1C=C(C=C2)C3=CC=CC=C3)C

InChI

InChI=1S/C16H16NO/c1-3-17-12(2)18-16-10-9-14(11-15(16)17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3/q+1

InChIKey

RCJIJPZYPFGZEW-UHFFFAOYSA-N

Compound name

3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 238.12318 Da
Monoisotopic Mass: 4.2
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]+	239.13046	155.5
[M+Na]+	261.11240	166.3
[M-H]-	237.11590	163.7
[M+NH4]+	256.15700	173.6
[M+K]+	277.08634	157.2
[M+H-H2O]+	221.12044	150.7
[M+HCOO]-	283.12138	178.8
[M+CH3COO]-	297.13703	186.9
[M+Na-2H]-	259.09785	164.4
[M]+	238.12263	158.7
[M]-	238.12373	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe