CID 66775

Methylcyclopentadiene

Structural Information

Molecular Formula

C₆H₈

SMILES

CC1=CC=CC1

InChI

InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-4H,5H2,1H3

InChIKey

NFWSQSCIDYBUOU-UHFFFAOYSA-N

Compound name

1-methylcyclopenta-1,3-diene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 28
References: 16903
Patents: 80.0626 Da
Monoisotopic Mass: 1.8
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]+	81.069876	112.2
[M+Na]+	103.05182	120.8
[M-H]-	79.055324	116.2
[M+NH4]+	98.096423	138.1
[M+K]+	119.02576	120.2
[M+H-H2O]+	63.059860	107.7
[M+HCOO]-	125.06080	138.5
[M+CH3COO]-	139.07645	162.7
[M+Na-2H]-	101.03727	119.9
[M]+	80.062051	111.7
[M]-	80.063149	111.7

Literature stripe

literature stripe

Patent stripe

patents stripe