CID 137443

Dicyclopentadienyliron

Structural Information

Molecular Formula

C₅H₅

SMILES

C1=C[CH]C=C1

InChI

InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H

InChIKey

HPYIUKIBUJFXII-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1681
References: 2
Patents: 65.03912 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]+	66.046396	108.1
[M+Na]+	88.028338	116.2
[M-H]-	64.031844	111.9
[M+NH4]+	83.072943	134.2
[M+K]+	104.00228	115.8
[M+H-H2O]+	48.036380	103.5
[M+HCOO]-	110.03732	134.7
[M+CH3COO]-	124.05297	158.6
[M+Na-2H]-	86.013786	117.0
[M]+	65.038571	106.9
[M]-	65.039669	106.9

Literature stripe

literature stripe

Patent stripe

patents stripe