CID 10108

Beta-isophorone

Structural Information

Molecular Formula
C9H14O
SMILES
CC1=CC(CC(=O)C1)(C)C
InChI
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3
InChIKey
LKOKKQDYMZUSCG-UHFFFAOYSA-N
Compound name
3,5,5-trimethylcyclohex-3-en-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

380
Patents

138.10446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 126.3
[M+Na]+ 161.09368 134.8
[M-H]- 137.09718 130.5
[M+NH4]+ 156.13828 150.7
[M+K]+ 177.06762 133.8
[M+H-H2O]+ 121.10172 122.4
[M+HCOO]- 183.10266 148.6
[M+CH3COO]- 197.11831 175.0
[M+Na-2H]- 159.07913 132.7
[M]+ 138.10391 125.3
[M]- 138.10501 125.3
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