CID 32240

3,5,5-trimethyl-2-cyclopenten-1-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC1=CC(=O)C(C1)(C)C
InChI
InChI=1S/C8H12O/c1-6-4-7(9)8(2,3)5-6/h4H,5H2,1-3H3
InChIKey
AVXVDNJFGZNVAB-UHFFFAOYSA-N
Compound name
3,5,5-trimethylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

124.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 122.0
[M+Na]+ 147.07803 131.9
[M-H]- 123.08153 126.5
[M+NH4]+ 142.12263 148.7
[M+K]+ 163.05197 130.8
[M+H-H2O]+ 107.08607 118.7
[M+HCOO]- 169.08701 146.7
[M+CH3COO]- 183.10266 171.8
[M+Na-2H]- 145.06348 127.7
[M]+ 124.08826 122.6
[M]- 124.08936 122.6
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