CID 557049

Bicyclo[4.1.0]heptane, 3-methyl-

Structural Information

Molecular Formula

C₈H₁₄

SMILES

CC1CCC2CC2C1

InChI

InChI=1S/C8H14/c1-6-2-3-7-5-8(7)4-6/h6-8H,2-5H2,1H3

InChIKey

QYCGHFOTMYKMIY-UHFFFAOYSA-N

Compound name

3-methylbicyclo[4.1.0]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 110.10955 Da
Monoisotopic Mass: 3.2
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]+	111.116826	123.1
[M+Na]+	133.098768	131.8
[M-H]-	109.102274	128.4
[M+NH4]+	128.143373	142.3
[M+K]+	149.072708	129.9
[M+H-H2O]+	93.106810	117.7
[M+HCOO]-	155.107751	143.7
[M+CH3COO]-	169.123401	174.5
[M+Na-2H]-	131.084216	130.3
[M]+	110.10900142	122.5
[M]-	110.11009858	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe