CID 3043666

55916-21-7

Structural Information

Molecular Formula
C20H13BrO3
SMILES
C1=CC=C2C=C(C=CC2=C1)C3(C(=O)C4=C(C3=O)C=C(C=C4)Br)CO
InChI
InChI=1S/C20H13BrO3/c21-15-7-8-16-17(10-15)19(24)20(11-22,18(16)23)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,22H,11H2
InChIKey
NAUPLNAUWCTBOT-UHFFFAOYSA-N
Compound name
5-bromo-2-(hydroxymethyl)-2-naphthalen-2-ylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.00482 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.01210 183.4
[M+Na]+ 402.99404 196.5
[M-H]- 378.99754 193.7
[M+NH4]+ 398.03864 204.1
[M+K]+ 418.96798 183.4
[M+H-H2O]+ 363.00208 183.1
[M+HCOO]- 425.00302 201.4
[M+CH3COO]- 439.01867 196.8
[M+Na-2H]- 400.97949 187.9
[M]+ 380.00427 203.1
[M]- 380.00537 203.1
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.