CID 243562

Q 26 2-(3-chloro-3-methylbutyl)-3-hydroxy-1,4-naphthoquinone

Structural Information

Molecular Formula
C15H15ClO3
SMILES
CC(C)(CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)Cl
InChI
InChI=1S/C15H15ClO3/c1-15(2,16)8-7-11-12(17)9-5-3-4-6-10(9)13(18)14(11)19/h3-6,17H,7-8H2,1-2H3
InChIKey
XGXUKHSGLDPMRK-UHFFFAOYSA-N
Compound name
3-(3-chloro-3-methylbutyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.07098 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07826 159.9
[M+Na]+ 301.06020 170.0
[M-H]- 277.06370 163.6
[M+NH4]+ 296.10480 178.1
[M+K]+ 317.03414 164.6
[M+H-H2O]+ 261.06824 155.5
[M+HCOO]- 323.06918 174.3
[M+CH3COO]- 337.08483 197.9
[M+Na-2H]- 299.04565 164.5
[M]+ 278.07043 163.7
[M]- 278.07153 163.7
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.