CID 89264

2,5,6-trimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C9H14O
SMILES
CC1CC=C(C(=O)C1C)C
InChI
InChI=1S/C9H14O/c1-6-4-5-7(2)9(10)8(6)3/h5-6,8H,4H2,1-3H3
InChIKey
QAQCUBLNHBKTRM-UHFFFAOYSA-N
Compound name
2,5,6-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

92
Patents

138.10446 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 126.6
[M+Na]+ 161.09368 135.2
[M-H]- 137.09718 130.8
[M+NH4]+ 156.13828 149.2
[M+K]+ 177.06762 133.9
[M+H-H2O]+ 121.10172 122.1
[M+HCOO]- 183.10266 148.8
[M+CH3COO]- 197.11831 176.6
[M+Na-2H]- 159.07913 131.1
[M]+ 138.10391 125.7
[M]- 138.10501 125.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe