CID 107512

6-phenylhexa-3,5-dien-2-one

Structural Information

Molecular Formula
C12H12O
SMILES
CC(=O)C=CC=CC1=CC=CC=C1
InChI
InChI=1S/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-10H,1H3
InChIKey
PRNUCJKOERXADE-UHFFFAOYSA-N
Compound name
6-phenylhexa-3,5-dien-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1162
Patents

172.08882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09610 137.4
[M+Na]+ 195.07804 144.4
[M-H]- 171.08154 140.8
[M+NH4]+ 190.12264 157.7
[M+K]+ 211.05198 141.0
[M+H-H2O]+ 155.08608 131.7
[M+HCOO]- 217.08702 160.9
[M+CH3COO]- 231.10267 179.3
[M+Na-2H]- 193.06349 143.0
[M]+ 172.08827 137.0
[M]- 172.08937 137.0
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