CID 87965

2,5,6-trimethylbenzoxazole

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC1=CC2=C(C=C1C)OC(=N2)C

InChI

InChI=1S/C10H11NO/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3

InChIKey

PDVDINPEWGXOHX-UHFFFAOYSA-N

Compound name

2,5,6-trimethyl-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 75
Patents: 161.08406 Da
Monoisotopic Mass: 2.9
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]+	162.09134	130.0
[M+Na]+	184.07328	142.6
[M-H]-	160.07678	135.4
[M+NH4]+	179.11788	152.3
[M+K]+	200.04722	140.9
[M+H-H2O]+	144.08132	124.7
[M+HCOO]-	206.08226	154.5
[M+CH3COO]-	220.09791	179.5
[M+Na-2H]-	182.05873	138.1
[M]+	161.08351	135.1
[M]-	161.08461	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe