CID 9265

Cycloheptane

Structural Information

Molecular Formula

C₇H₁₄

SMILES

C1CCCCCC1

InChI

InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2

InChIKey

DMEGYFMYUHOHGS-UHFFFAOYSA-N

Compound name

cycloheptane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 55
References: 84033
Patents: 98.10955 Da
Monoisotopic Mass: 4.0
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]+	99.116826	115.8
[M+Na]+	121.09877	117.9
[M-H]-	97.102274	119.3
[M+NH4]+	116.14337	136.9
[M+K]+	137.07271	121.3
[M+H-H2O]+	81.106810	111.6
[M+HCOO]-	143.10775	135.8
[M+CH3COO]-	157.12340	168.4
[M+Na-2H]-	119.08422	122.6
[M]+	98.109001	107.4
[M]-	98.110099	107.4

Literature stripe

literature stripe

Patent stripe

patents stripe