CID 137620

Methylenecycloheptane

Structural Information

Molecular Formula

C₈H₁₄

SMILES

C=C1CCCCCC1

InChI

InChI=1S/C8H14/c1-8-6-4-2-3-5-7-8/h1-7H2

InChIKey

XJYOAWSHIQNEGC-UHFFFAOYSA-N

Compound name

methylidenecycloheptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 269
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	118.3
[M+Na]+	133.098768	121.3
[M-H]-	109.102274	122.1
[M+NH4]+	128.143373	139.2
[M+K]+	149.072708	123.9
[M+H-H2O]+	93.106810	114.2
[M+HCOO]-	155.107751	138.2
[M+CH3COO]-	169.123401	171.3
[M+Na-2H]-	131.084216	124.0
[M]+	110.10900142	109.9
[M]-	110.11009858	109.9

Literature stripe

literature stripe

Patent stripe

patents stripe