CID 12914412

3-isopropyl-1,2-cyclopentanedione

Structural Information

Molecular Formula
C8H12O2
SMILES
CC(C)C1CCC(=O)C1=O
InChI
InChI=1S/C8H12O2/c1-5(2)6-3-4-7(9)8(6)10/h5-6H,3-4H2,1-2H3
InChIKey
QGJSBGJNGUBEKG-UHFFFAOYSA-N
Compound name
3-propan-2-ylcyclopentane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

140.08372 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 128.1
[M+Na]+ 163.072938 135.9
[M-H]- 139.076444 131.9
[M+NH4]+ 158.117543 151.7
[M+K]+ 179.046878 135.2
[M+H-H2O]+ 123.080980 123.7
[M+HCOO]- 185.081921 150.6
[M+CH3COO]- 199.097571 174.5
[M+Na-2H]- 161.058386 130.1
[M]+ 140.08317142 127.0
[M]- 140.08426858 127.0
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