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

16
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 124.3
[M+Na]+ 163.072938 134.3
[M-H]- 139.076444 128.8
[M+NH4]+ 158.117543 150.5
[M+K]+ 179.046878 133.3
[M+H-H2O]+ 123.080980 121.4
[M+HCOO]- 185.081921 147.9
[M+CH3COO]- 199.097571 174.4
[M+Na-2H]- 161.058386 128.6
[M]+ 140.08317142 124.7
[M]- 140.08426858 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