CID 544615

4,4-dimethylcyclopentane-1,3-dione

Structural Information

Molecular Formula
C7H10O2
SMILES
CC1(CC(=O)CC1=O)C
InChI
InChI=1S/C7H10O2/c1-7(2)4-5(8)3-6(7)9/h3-4H2,1-2H3
InChIKey
VBBOTNFXUMPCFP-UHFFFAOYSA-N
Compound name
4,4-dimethylcyclopentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

126.06808 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 121.4
[M+Na]+ 149.05730 130.8
[M-H]- 125.06080 125.7
[M+NH4]+ 144.10190 147.7
[M+K]+ 165.03124 130.0
[M+H-H2O]+ 109.06534 118.2
[M+HCOO]- 171.06628 145.3
[M+CH3COO]- 185.08193 170.2
[M+Na-2H]- 147.04275 126.6
[M]+ 126.06753 120.9
[M]- 126.06863 120.9
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