CID 162342371

1207294-92-5

Structural Information

Molecular Formula

C₂₁H₂₆NO

SMILES

CC(C)(C)C1=CC(=C2C(=C1)[N+](=CO2)C3=CC=CC=C3)C(C)(C)C

InChI

InChI=1S/C21H26NO/c1-20(2,3)15-12-17(21(4,5)6)19-18(13-15)22(14-23-19)16-10-8-7-9-11-16/h7-14H,1-6H3/q+1

InChIKey

MYTCYHDPBOPILU-UHFFFAOYSA-N

Compound name

5,7-ditert-butyl-3-phenyl-1,3-benzoxazol-3-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 308.20145 Da
Monoisotopic Mass: 6.9
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]+	309.208726	178.7
[M+Na]+	331.190668	188.2
[M-H]-	307.194174	186.9
[M+NH4]+	326.235273	194.4
[M+K]+	347.164608	179.1
[M+H-H2O]+	291.198710	174.4
[M+HCOO]-	353.199651	197.1
[M+CH3COO]-	367.215301	201.3
[M+Na-2H]-	329.176116	187.2
[M]+	308.20090142	182.5
[M]-	308.20199858	182.5

Literature stripe

literature stripe

Patent stripe

patents stripe