CID 21711074

79269-74-2

Structural Information

Molecular Formula

C₁₂H₁₄

SMILES

CC(C1=CCC=C1)C2=CCC=C2

InChI

InChI=1S/C12H14/c1-10(11-6-2-3-7-11)12-8-4-5-9-12/h2,4,6-10H,3,5H2,1H3

InChIKey

ONJCIZBPNSKLHU-UHFFFAOYSA-N

Compound name

2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 158.10954 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]+	159.116816	136.4
[M+Na]+	181.098758	143.4
[M-H]-	157.102264	143.3
[M+NH4]+	176.143363	160.5
[M+K]+	197.072698	141.2
[M+H-H2O]+	141.106800	130.6
[M+HCOO]-	203.107741	162.0
[M+CH3COO]-	217.123391	177.5
[M+Na-2H]-	179.084206	139.3
[M]+	158.10899142	135.7
[M]-	158.11008858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe