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]+ 141.09100 128.1
[M+Na]+ 163.07294 135.9
[M-H]- 139.07644 131.9
[M+NH4]+ 158.11754 151.7
[M+K]+ 179.04688 135.2
[M+H-H2O]+ 123.08098 123.7
[M+HCOO]- 185.08192 150.6
[M+CH3COO]- 199.09757 174.5
[M+Na-2H]- 161.05839 130.1
[M]+ 140.08317 127.0
[M]- 140.08427 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