CID 372142

Nsc647096

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1(CC(=O)C(C(=O)C1)CC2C(=O)C3=CC=CC=C3C2=O)C
InChI
InChI=1S/C18H18O4/c1-18(2)8-14(19)12(15(20)9-18)7-13-16(21)10-5-3-4-6-11(10)17(13)22/h3-6,12-13H,7-9H2,1-2H3
InChIKey
MYIHHCUWXKCHDY-UHFFFAOYSA-N
Compound name
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1205 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.127776 164.9
[M+Na]+ 321.109718 174.3
[M-H]- 297.113224 173.0
[M+NH4]+ 316.154323 185.4
[M+K]+ 337.083658 169.9
[M+H-H2O]+ 281.117760 159.4
[M+HCOO]- 343.118701 184.2
[M+CH3COO]- 357.134351 204.8
[M+Na-2H]- 319.095166 165.1
[M]+ 298.11995142 164.9
[M]- 298.12104858 164.9
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

No patent data available for this compound.