CID 3043665

5-bromo-2-(hydroxymethyl)-2-phenyl-1h-indene-1,3(2h)-dione

Structural Information

Molecular Formula
C16H11BrO3
SMILES
C1=CC=C(C=C1)C2(C(=O)C3=C(C2=O)C=C(C=C3)Br)CO
InChI
InChI=1S/C16H11BrO3/c17-11-6-7-12-13(8-11)15(20)16(9-18,14(12)19)10-4-2-1-3-5-10/h1-8,18H,9H2
InChIKey
RDKMWAGGGDAOSQ-UHFFFAOYSA-N
Compound name
5-bromo-2-(hydroxymethyl)-2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.98917 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.99645 168.7
[M+Na]+ 352.97839 172.9
[M+NH4]+ 348.02299 174.7
[M+K]+ 368.95233 171.5
[M-H]- 328.98189 170.6
[M+Na-2H]- 350.96384 172.9
[M]+ 329.98862 168.8
[M]- 329.98972 168.8
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.