CID 76864

Hydrolapachol

Structural Information

Molecular Formula
C15H16O3
SMILES
CC(C)CCC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6,9,16H,7-8H2,1-2H3
InChIKey
QRPDDFAMKSERCS-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-methylbutyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

244.10994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11722 153.0
[M+Na]+ 267.09916 161.6
[M-H]- 243.10266 156.6
[M+NH4]+ 262.14376 171.4
[M+K]+ 283.07310 157.9
[M+H-H2O]+ 227.10720 147.2
[M+HCOO]- 289.10814 172.4
[M+CH3COO]- 303.12379 194.7
[M+Na-2H]- 265.08461 156.0
[M]+ 244.10939 154.4
[M]- 244.11049 154.4
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