CID 528172

312696-25-6

Structural Information

Molecular Formula

C₈H₁₂

SMILES

CC(C)C1=CCC=C1

InChI

InChI=1S/C8H12/c1-7(2)8-5-3-4-6-8/h3,5-7H,4H2,1-2H3

InChIKey

IQMQSPGKWQJYFX-UHFFFAOYSA-N

Compound name

2-propan-2-ylcyclopenta-1,3-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 666
Patents: 108.0939 Da
Monoisotopic Mass: 2.6
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]+	109.10118	122.5
[M+Na]+	131.08312	134.4
[M+NH4]+	126.12772	132.5
[M+K]+	147.05706	129.5
[M-H]-	107.08662	124.9
[M+Na-2H]-	129.06857	129.3
[M]+	108.09335	124.8
[M]-	108.09445	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe