CID 121710

3,4-dimethylcyclopent-2-en-1-one

Structural Information

Molecular Formula
C7H10O
SMILES
CC1CC(=O)C=C1C
InChI
InChI=1S/C7H10O/c1-5-3-7(8)4-6(5)2/h3,6H,4H2,1-2H3
InChIKey
XSOSLVVAKBKYRV-UHFFFAOYSA-N
Compound name
3,4-dimethylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

156
Patents

110.073166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.08044 119.2
[M+Na]+ 133.06238 128.5
[M-H]- 109.06589 123.5
[M+NH4]+ 128.10699 144.4
[M+K]+ 149.03632 127.6
[M+H-H2O]+ 93.070426 115.1
[M+HCOO]- 155.07137 144.1
[M+CH3COO]- 169.08702 169.2
[M+Na-2H]- 131.04783 124.0
[M]+ 110.07262 119.1
[M]- 110.07371 119.1
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