CID 118027

3,4,4-trimethylcyclopentane-1,2-dione

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1C(=O)C(=O)CC1(C)C
InChI
InChI=1S/C8H12O2/c1-5-7(10)6(9)4-8(5,2)3/h5H,4H2,1-3H3
InChIKey
YHJBEOWTWJHMFC-UHFFFAOYSA-N
Compound name
3,4,4-trimethylcyclopentane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

17
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 124.3
[M+Na]+ 163.07294 134.3
[M-H]- 139.07644 128.8
[M+NH4]+ 158.11754 150.5
[M+K]+ 179.04688 133.3
[M+H-H2O]+ 123.08098 121.4
[M+HCOO]- 185.08192 147.9
[M+CH3COO]- 199.09757 174.4
[M+Na-2H]- 161.05839 128.6
[M]+ 140.08317 124.7
[M]- 140.08427 124.7
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