CID 19123

3568-91-0

Structural Information

Molecular Formula
C19H24O3
SMILES
CCCCCCC(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C19H24O3/c1-3-4-5-6-9-13(2)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
OCFLQPHYDHBHOU-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-methyloctyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

patents stripe