CID 138485

Retenequinone

Structural Information

Molecular Formula
C18H16O2
SMILES
CC1=C2C(=CC=C1)C3=C(C=C(C=C3)C(C)C)C(=O)C2=O
InChI
InChI=1S/C18H16O2/c1-10(2)12-7-8-13-14-6-4-5-11(3)16(14)18(20)17(19)15(13)9-12/h4-10H,1-3H3
InChIKey
WVOVXOXRXQFTAS-UHFFFAOYSA-N
Compound name
1-methyl-7-propan-2-ylphenanthrene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

913
Patents

264.11502 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.122296 158.2
[M+Na]+ 287.104238 168.1
[M-H]- 263.107744 164.2
[M+NH4]+ 282.148843 177.5
[M+K]+ 303.078178 163.4
[M+H-H2O]+ 247.112280 151.5
[M+HCOO]- 309.113221 177.5
[M+CH3COO]- 323.128871 203.1
[M+Na-2H]- 285.089686 162.3
[M]+ 264.11447142 160.0
[M]- 264.11556858 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe