CID 197925

14252-32-5

Structural Information

Molecular Formula
C12H12O
SMILES
CCCC(=O)C#CC1=CC=CC=C1
InChI
InChI=1S/C12H12O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6H2,1H3
InChIKey
IWKSKCKEZMYXLD-UHFFFAOYSA-N
Compound name
1-phenylhex-1-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

172.08882 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09610 139.6
[M+Na]+ 195.07804 152.1
[M+NH4]+ 190.12264 144.7
[M+K]+ 211.05198 141.9
[M-H]- 171.08154 133.8
[M+Na-2H]- 193.06349 143.6
[M]+ 172.08827 138.9
[M]- 172.08937 138.9
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