CID 458178

2-(3-bromomesityl)-3-hydroxy-1,4-naphthoquinone

Structural Information

Molecular Formula
C19H15BrO3
SMILES
CC1=CC(=C(C(=C1C2=C(C3=CC=CC=C3C(=O)C2=O)O)C)Br)C
InChI
InChI=1S/C19H15BrO3/c1-9-8-10(2)16(20)11(3)14(9)15-17(21)12-6-4-5-7-13(12)18(22)19(15)23/h4-8,21H,1-3H3
InChIKey
KMXGWLRVZLNIOS-UHFFFAOYSA-N
Compound name
3-(3-bromo-2,4,6-trimethylphenyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.02045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.02773 176.6
[M+Na]+ 393.00967 190.3
[M-H]- 369.01317 186.4
[M+NH4]+ 388.05427 194.0
[M+K]+ 408.98361 177.6
[M+H-H2O]+ 353.01771 175.5
[M+HCOO]- 415.01865 194.2
[M+CH3COO]- 429.03430 215.2
[M+Na-2H]- 390.99512 178.8
[M]+ 370.01990 197.1
[M]- 370.02100 197.1
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.