CID 219473

3-methyl-5-phenylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C13H14O
SMILES
CC1=CC(=O)CC(C1)C2=CC=CC=C2
InChI
InChI=1S/C13H14O/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3
InChIKey
NIWQFOONBVIMGR-UHFFFAOYSA-N
Compound name
3-methyl-5-phenylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

186.10446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.11174 139.2
[M+Na]+ 209.09368 146.5
[M-H]- 185.09718 145.9
[M+NH4]+ 204.13828 159.1
[M+K]+ 225.06762 143.3
[M+H-H2O]+ 169.10172 132.7
[M+HCOO]- 231.10266 161.6
[M+CH3COO]- 245.11831 183.1
[M+Na-2H]- 207.07913 144.6
[M]+ 186.10391 136.6
[M]- 186.10501 136.6
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