CID 22392094

4-(prop-2-yn-1-yl)phenol

Structural Information

Molecular Formula
C9H8O
SMILES
C#CCC1=CC=C(C=C1)O
InChI
InChI=1S/C9H8O/c1-2-3-8-4-6-9(10)7-5-8/h1,4-7,10H,3H2
InChIKey
DVGWZXQOLABSCQ-UHFFFAOYSA-N
Compound name
4-prop-2-ynylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

132.05751 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06479 127.3
[M+Na]+ 155.04673 138.1
[M-H]- 131.05023 128.8
[M+NH4]+ 150.09133 146.6
[M+K]+ 171.02067 133.8
[M+H-H2O]+ 115.05477 116.6
[M+HCOO]- 177.05571 145.1
[M+CH3COO]- 191.07136 179.5
[M+Na-2H]- 153.03218 133.5
[M]+ 132.05696 121.4
[M]- 132.05806 121.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe