CID 640753

1-ethynyl-3-methoxybenzene

Structural Information

Molecular Formula
C9H8O
SMILES
COC1=CC=CC(=C1)C#C
InChI
InChI=1S/C9H8O/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3
InChIKey
ZASXCTCNZKFDTP-UHFFFAOYSA-N
Compound name
1-ethynyl-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

845
Patents

132.05751 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06479 125.5
[M+Na]+ 155.04673 136.7
[M-H]- 131.05023 128.2
[M+NH4]+ 150.09133 145.4
[M+K]+ 171.02067 133.2
[M+H-H2O]+ 115.05477 114.5
[M+HCOO]- 177.05571 144.6
[M+CH3COO]- 191.07136 181.9
[M+Na-2H]- 153.03218 132.2
[M]+ 132.05696 121.2
[M]- 132.05806 121.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe