CID 61634

3,5-dimethyl-1,2-cyclopentanedione

Structural Information

Molecular Formula
C7H10O2
SMILES
CC1CC(C(=O)C1=O)C
InChI
InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3
InChIKey
MIDXCONKKJTLDX-UHFFFAOYSA-N
Compound name
3,5-dimethylcyclopentane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3
References

81619
Patents

126.06808 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 122.0
[M+Na]+ 149.05730 131.4
[M-H]- 125.06080 126.2
[M+NH4]+ 144.10190 146.6
[M+K]+ 165.03124 130.5
[M+H-H2O]+ 109.06534 118.1
[M+HCOO]- 171.06628 145.8
[M+CH3COO]- 185.08193 171.8
[M+Na-2H]- 147.04275 125.3
[M]+ 126.06753 121.6
[M]- 126.06863 121.6
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