CID 123159

Refchem:861754

Structural Information

Molecular Formula

C₆H₅

SMILES

C1=CC=[C]C=C1

InChI

InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H

InChIKey

CIUQDSCDWFSTQR-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 26
References: 0
Patents: 77.03912 Da
Monoisotopic Mass: 2.1
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]+	78.046396	109.6
[M+Na]+	100.02834	117.4
[M-H]-	76.031844	113.4
[M+NH4]+	95.072943	133.6
[M+K]+	116.00228	116.5
[M+H-H2O]+	60.036380	104.8
[M+HCOO]-	122.03732	135.3
[M+CH3COO]-	136.05297	161.4
[M+Na-2H]-	98.013786	120.5
[M]+	77.038571	108.1
[M]-	77.039669	108.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.