CID 3016055

39190-06-2

Structural Information

Molecular Formula

C₁₃H₁₉NO

SMILES

CC1=C(C(CCC1)(C)C)C2=CC(=NO2)C

InChI

InChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h8H,5-7H2,1-4H3

InChIKey

QVKQFCMMIVRMCV-UHFFFAOYSA-N

Compound name

3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 205.14667 Da
Monoisotopic Mass: 3.3
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]+	206.153946	144.9
[M+Na]+	228.135888	153.9
[M-H]-	204.139394	151.5
[M+NH4]+	223.180493	165.8
[M+K]+	244.109828	152.4
[M+H-H2O]+	188.143930	138.9
[M+HCOO]-	250.144871	165.7
[M+CH3COO]-	264.160521	187.2
[M+Na-2H]-	226.121336	149.1
[M]+	205.14612142	145.7
[M]-	205.14721858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe