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]+ 299.12778 164.9
[M+Na]+ 321.10972 174.3
[M-H]- 297.11322 173.0
[M+NH4]+ 316.15432 185.4
[M+K]+ 337.08366 169.9
[M+H-H2O]+ 281.11776 159.4
[M+HCOO]- 343.11870 184.2
[M+CH3COO]- 357.13435 204.8
[M+Na-2H]- 319.09517 165.1
[M]+ 298.11995 164.9
[M]- 298.12105 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.