CID 11557314

1-phenylbut-3-yn-2-ol

Structural Information

Molecular Formula
C10H10O
SMILES
C#CC(CC1=CC=CC=C1)O
InChI
InChI=1S/C10H10O/c1-2-10(11)8-9-6-4-3-5-7-9/h1,3-7,10-11H,8H2
InChIKey
OCGGBKUCKYBJSC-UHFFFAOYSA-N
Compound name
1-phenylbut-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

146.07317 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.080446 133.3
[M+Na]+ 169.062388 142.6
[M-H]- 145.065894 134.2
[M+NH4]+ 164.106993 151.7
[M+K]+ 185.036328 138.4
[M+H-H2O]+ 129.070430 122.2
[M+HCOO]- 191.071371 149.8
[M+CH3COO]- 205.087021 181.9
[M+Na-2H]- 167.047836 138.3
[M]+ 146.07262142 126.7
[M]- 146.07371858 126.7
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