CID 4393047

Schembl20507214

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

CC1=NOC2=C1CCC=CCC2

InChI

InChI=1S/C10H13NO/c1-8-9-6-4-2-3-5-7-10(9)12-11-8/h2-3H,4-7H2,1H3

InChIKey

IMOIIHXEFQLCEV-UHFFFAOYSA-N

Compound name

3-methyl-4,5,8,9-tetrahydrocycloocta[d][1,2]oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 163.09972 Da
Monoisotopic Mass: 2.5
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]+	164.10700	148.4
[M+Na]+	186.08894	153.8
[M-H]-	162.09244	150.4
[M+NH4]+	181.13354	157.9
[M+K]+	202.06288	154.4
[M+H-H2O]+	146.09698	144.7
[M+HCOO]-	208.09792	157.7
[M+CH3COO]-	222.11357	154.0
[M+Na-2H]-	184.07439	149.4
[M]+	163.09917	148.3
[M]-	163.10027	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe