CID 224244

7-oxabicyclo[4.1.0]heptane, 2-methyl-

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC1CCCC2C1O2

InChI

InChI=1S/C7H12O/c1-5-3-2-4-6-7(5)8-6/h5-7H,2-4H2,1H3

InChIKey

NRFMZKXHPJBQBW-UHFFFAOYSA-N

Compound name

2-methyl-7-oxabicyclo[4.1.0]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 281
Patents: 112.08881 Da
Monoisotopic Mass: 1.6
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]+	113.096086	122.2
[M+Na]+	135.078028	131.5
[M-H]-	111.081534	128.4
[M+NH4]+	130.122633	140.2
[M+K]+	151.051968	131.3
[M+H-H2O]+	95.086070	116.7
[M+HCOO]-	157.087011	142.3
[M+CH3COO]-	171.102661	173.3
[M+Na-2H]-	133.063476	130.9
[M]+	112.08826142	123.5
[M]-	112.08935858	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe