CID 135465456

5,7-ditert-butyl-2-(3-methyl-1h-indol-2-yl)-1,3-benzoxazole

Structural Information

Molecular Formula

C₂₄H₂₈N₂O

SMILES

CC1=C(NC2=CC=CC=C12)C3=NC4=CC(=CC(=C4O3)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C24H28N2O/c1-14-16-10-8-9-11-18(16)25-20(14)22-26-19-13-15(23(2,3)4)12-17(21(19)27-22)24(5,6)7/h8-13,25H,1-7H3

InChIKey

BIALWNKARPWRAC-UHFFFAOYSA-N

Compound name

5,7-ditert-butyl-2-(3-methyl-1H-indol-2-yl)-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 360.22015 Da
Monoisotopic Mass: 7.3
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]+	361.227426	194.5
[M+Na]+	383.209368	206.2
[M-H]-	359.212874	201.9
[M+NH4]+	378.253973	209.5
[M+K]+	399.183308	200.6
[M+H-H2O]+	343.217410	188.0
[M+HCOO]-	405.218351	211.1
[M+CH3COO]-	419.234001	205.9
[M+Na-2H]-	381.194816	197.4
[M]+	360.21960142	201.0
[M]-	360.22069858	201.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.