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

10
Patents

140.08372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 125.0
[M+Na]+ 163.07294 135.3
[M-H]- 139.07644 128.5
[M+NH4]+ 158.11754 150.6
[M+K]+ 179.04688 133.7
[M+H-H2O]+ 123.08098 122.1
[M+HCOO]- 185.08192 148.3
[M+CH3COO]- 199.09757 172.2
[M+Na-2H]- 161.05839 129.6
[M]+ 140.08317 125.6
[M]- 140.08427 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