CID 502605

2-hydroxy-3-(7-methyloctyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C19H24O3
SMILES
CC(C)CCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C19H24O3/c1-13(2)9-5-3-4-6-12-16-17(20)14-10-7-8-11-15(14)18(21)19(16)22/h7-8,10-11,13,20H,3-6,9,12H2,1-2H3
InChIKey
RRWXBVDGTPQEAI-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(7-methyloctyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.17255 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 171.8
[M+Na]+ 323.16177 178.6
[M-H]- 299.16527 174.5
[M+NH4]+ 318.20637 187.9
[M+K]+ 339.13571 174.0
[M+H-H2O]+ 283.16981 165.2
[M+HCOO]- 345.17075 189.8
[M+CH3COO]- 359.18640 206.7
[M+Na-2H]- 321.14722 172.5
[M]+ 300.17200 174.6
[M]- 300.17310 174.6
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

No patent data available for this compound.