CID 499023

Nsc648858

Structural Information

Molecular Formula

C₉H₁₀O

SMILES

C[C]OCC1=CC=CC=C1

InChI

InChI=1S/C9H10O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,8H2,1H3

InChIKey

WEQRCLJUDXQNIW-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 134.07317 Da
Monoisotopic Mass: 2.3
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]+	135.08045	126.5
[M+Na]+	157.06239	133.9
[M-H]-	133.06589	130.1
[M+NH4]+	152.10699	148.4
[M+K]+	173.03633	132.7
[M+H-H2O]+	117.07043	121.0
[M+HCOO]-	179.07137	151.4
[M+CH3COO]-	193.08702	173.4
[M+Na-2H]-	155.04784	134.9
[M]+	134.07262	127.9
[M]-	134.07372	127.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.