CID 15954133

Nsc648861

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

C/C=C/[C]OCC1=CC=CC=C1

InChI

InChI=1S/C11H12O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h2-8H,10H2,1H3/b3-2+

InChIKey

WSOCHTKZGGIQBM-NSCUHMNNSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 160.08882 Da
Monoisotopic Mass: 2.4
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]+	161.09610	134.7
[M+Na]+	183.07804	141.7
[M-H]-	159.08154	138.0
[M+NH4]+	178.12264	155.6
[M+K]+	199.05198	139.3
[M+H-H2O]+	143.08608	128.9
[M+HCOO]-	205.08702	159.1
[M+CH3COO]-	219.10267	177.9
[M+Na-2H]-	181.06349	142.0
[M]+	160.08827	136.0
[M]-	160.08937	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.