CID 502600

1,4-naphthalenedione, 2-[3-(4-bromophenyl)propyl]-3-hydroxy-

Structural Information

Molecular Formula
C19H15BrO3
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCCC3=CC=C(C=C3)Br)O
InChI
InChI=1S/C19H15BrO3/c20-13-10-8-12(9-11-13)4-3-7-16-17(21)14-5-1-2-6-15(14)18(22)19(16)23/h1-2,5-6,8-11,21H,3-4,7H2
InChIKey
AIAGYDLROVPSMI-UHFFFAOYSA-N
Compound name
3-[3-(4-bromophenyl)propyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 178.3
[M+Na]+ 393.00967 189.5
[M-H]- 369.01317 187.0
[M+NH4]+ 388.05427 194.8
[M+K]+ 408.98361 176.5
[M+H-H2O]+ 353.01771 176.8
[M+HCOO]- 415.01865 196.0
[M+CH3COO]- 429.03430 211.5
[M+Na-2H]- 390.99512 182.3
[M]+ 370.01990 197.6
[M]- 370.02100 197.6
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

No patent data available for this compound.