CID 5360385

Refchem:409251

Structural Information

Molecular Formula

C₆H₇

SMILES

C[C]1C=CC=C1

InChI

InChI=1S/C6H7/c1-6-4-2-3-5-6/h2-5H,1H3

InChIKey

WBTKQXJIUHKTSH-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 0
Patents: 79.05477 Da
Monoisotopic Mass: 2.2
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]+	80.062046	112.0
[M+Na]+	102.043988	120.6
[M-H]-	78.047494	116.0
[M+NH4]+	97.088593	137.9
[M+K]+	118.017928	120.0
[M+H-H2O]+	62.052030	107.5
[M+HCOO]-	124.052971	138.3
[M+CH3COO]-	138.068621	162.6
[M+Na-2H]-	100.029436	119.7
[M]+	79.05422142	111.5
[M]-	79.05531858	111.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.