CID 535184

36099-51-1

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC1CCC2C(C1)O2

InChI

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

InChIKey

ULPDSNLBZMHGPI-UHFFFAOYSA-N

Compound name

3-methyl-7-oxabicyclo[4.1.0]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8094
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]+	113.09609	122.2
[M+Na]+	135.07803	131.5
[M-H]-	111.08153	128.4
[M+NH4]+	130.12263	140.2
[M+K]+	151.05197	131.3
[M+H-H2O]+	95.086070	116.7
[M+HCOO]-	157.08701	142.3
[M+CH3COO]-	171.10266	173.3
[M+Na-2H]-	133.06348	130.9
[M]+	112.08826	123.5
[M]-	112.08936	123.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe