CID 599681

1,3-indandione, 2-ethyl-2-methyl-

Structural Information

Molecular Formula
C12H12O2
SMILES
CCC1(C(=O)C2=CC=CC=C2C1=O)C
InChI
InChI=1S/C12H12O2/c1-3-12(2)10(13)8-6-4-5-7-9(8)11(12)14/h4-7H,3H2,1-2H3
InChIKey
GMABAYKYOVAXTD-UHFFFAOYSA-N
Compound name
2-ethyl-2-methylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

188.08372 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.090996 137.3
[M+Na]+ 211.072938 148.2
[M-H]- 187.076444 142.9
[M+NH4]+ 206.117543 162.6
[M+K]+ 227.046878 145.0
[M+H-H2O]+ 171.080980 133.2
[M+HCOO]- 233.081921 161.0
[M+CH3COO]- 247.097571 183.4
[M+Na-2H]- 209.058386 143.0
[M]+ 188.08317142 139.4
[M]- 188.08426858 139.4
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