CID 155858680

2648972-58-9

Structural Information

Molecular Formula

C₉H₁₆ClNO

SMILES

CC1(CC(=NO1)C(C)(C)C)CCl

InChI

InChI=1S/C9H16ClNO/c1-8(2,3)7-5-9(4,6-10)12-11-7/h5-6H2,1-4H3

InChIKey

JKVXXLNMTYZKPE-UHFFFAOYSA-N

Compound name

3-tert-butyl-5-(chloromethyl)-5-methyl-4H-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.09204 Da
Monoisotopic Mass: 2.4
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]+	190.099316	139.7
[M+Na]+	212.081258	149.1
[M-H]-	188.084764	142.8
[M+NH4]+	207.125863	161.9
[M+K]+	228.055198	147.6
[M+H-H2O]+	172.089300	135.8
[M+HCOO]-	234.090241	155.3
[M+CH3COO]-	248.105891	180.6
[M+Na-2H]-	210.066706	146.3
[M]+	189.09149142	143.2
[M]-	189.09258858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe