CID 139144

M-ethynylphenol

Structural Information

Molecular Formula
C8H6O
SMILES
C#CC1=CC(=CC=C1)O
InChI
InChI=1S/C8H6O/c1-2-7-4-3-5-8(9)6-7/h1,3-6,9H
InChIKey
AODMJIOEGCBUQL-UHFFFAOYSA-N
Compound name
3-ethynylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

952
Patents

118.04186 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.04914 123.3
[M+Na]+ 141.03108 134.5
[M-H]- 117.03458 124.9
[M+NH4]+ 136.07568 143.0
[M+K]+ 157.00502 130.4
[M+H-H2O]+ 101.03912 112.8
[M+HCOO]- 163.04006 141.4
[M+CH3COO]- 177.05571 176.7
[M+Na-2H]- 139.01653 129.9
[M]+ 118.04131 117.0
[M]- 118.04241 117.0
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