CID 53420057

5-ethynyl-2-methylphenol

Structural Information

Molecular Formula
C9H8O
SMILES
CC1=C(C=C(C=C1)C#C)O
InChI
InChI=1S/C9H8O/c1-3-8-5-4-7(2)9(10)6-8/h1,4-6,10H,2H3
InChIKey
AASVRASIMAZCNX-UHFFFAOYSA-N
Compound name
5-ethynyl-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

132.05751 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06479 126.5
[M+Na]+ 155.04673 138.1
[M-H]- 131.05023 128.4
[M+NH4]+ 150.09133 146.1
[M+K]+ 171.02067 134.0
[M+H-H2O]+ 115.05477 116.1
[M+HCOO]- 177.05571 144.3
[M+CH3COO]- 191.07136 180.5
[M+Na-2H]- 153.03218 132.1
[M]+ 132.05696 120.9
[M]- 132.05806 120.9
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