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 167.3
[M+Na]+ 352.97839 180.5
[M-H]- 328.98189 177.0
[M+NH4]+ 348.02299 189.2
[M+K]+ 368.95233 168.0
[M+H-H2O]+ 312.98643 167.9
[M+HCOO]- 374.98737 187.2
[M+CH3COO]- 389.00302 201.2
[M+Na-2H]- 350.96384 172.4
[M]+ 329.98862 186.9
[M]- 329.98972 186.9
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.