CID 97448

Deoxylapachol

Structural Information

Molecular Formula
C15H14O2
SMILES
CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C
InChI
InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3
InChIKey
OSDFYZPKJKRCRR-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

48
Patents

226.09938 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.106656 148.3
[M+Na]+ 249.088598 157.0
[M-H]- 225.092104 153.1
[M+NH4]+ 244.133203 168.0
[M+K]+ 265.062538 152.9
[M+H-H2O]+ 209.096640 142.4
[M+HCOO]- 271.097581 169.4
[M+CH3COO]- 285.113231 192.4
[M+Na-2H]- 247.074046 152.5
[M]+ 226.09883142 149.0
[M]- 226.09992858 149.0
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.