CID 11789508

1-phenyl-1-pentyn-3-ol

Structural Information

Molecular Formula
C11H12O
SMILES
CCC(C#CC1=CC=CC=C1)O
InChI
InChI=1S/C11H12O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3
InChIKey
QWCMSASONHVIHV-UHFFFAOYSA-N
Compound name
1-phenylpent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

160.08882 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.09610 138.0
[M+Na]+ 183.07804 147.1
[M-H]- 159.08154 138.8
[M+NH4]+ 178.12264 156.0
[M+K]+ 199.05198 142.6
[M+H-H2O]+ 143.08608 126.7
[M+HCOO]- 205.08702 154.2
[M+CH3COO]- 219.10267 183.4
[M+Na-2H]- 181.06349 142.5
[M]+ 160.08827 131.5
[M]- 160.08937 131.5
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