CID 6428785

3,4,4-trimethyl-1,2-cyclopentanedione

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1=C(C(=O)CC1(C)C)O
InChI
InChI=1S/C8H12O2/c1-5-7(10)6(9)4-8(5,2)3/h10H,4H2,1-3H3
InChIKey
LTRJTLUJZFBIEN-UHFFFAOYSA-N
Compound name
2-hydroxy-3,4,4-trimethylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

140.08372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 125.0
[M+Na]+ 163.072938 135.3
[M-H]- 139.076444 128.5
[M+NH4]+ 158.117543 150.6
[M+K]+ 179.046878 133.7
[M+H-H2O]+ 123.080980 122.1
[M+HCOO]- 185.081921 148.3
[M+CH3COO]- 199.097571 172.2
[M+Na-2H]- 161.058386 129.6
[M]+ 140.08317142 125.6
[M]- 140.08426858 125.6
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