CID 137449

2146-41-0

Structural Information

Molecular Formula

C₉H₁₆

SMILES

CCC1CC2CCC1C2

InChI

InChI=1S/C9H16/c1-2-8-5-7-3-4-9(8)6-7/h7-9H,2-6H2,1H3

InChIKey

DEMFSGPWYVAINM-UHFFFAOYSA-N

Compound name

2-ethylbicyclo[2.2.1]heptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1890
Patents: 124.1252 Da
Monoisotopic Mass: 3.8
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]+	125.132476	130.0
[M+Na]+	147.114418	136.9
[M-H]-	123.117924	132.6
[M+NH4]+	142.159023	157.5
[M+K]+	163.088358	135.2
[M+H-H2O]+	107.122460	126.0
[M+HCOO]-	169.123401	151.3
[M+CH3COO]-	183.139051	172.9
[M+Na-2H]-	145.099866	133.6
[M]+	124.12465142	128.1
[M]-	124.12574858	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe