CID 3043668

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

Structural Information

Molecular Formula
C16H11BrO3
SMILES
COC1=CC=CC(=C1)C2C(=O)C3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C16H11BrO3/c1-20-11-4-2-3-9(7-11)14-15(18)12-6-5-10(17)8-13(12)16(14)19/h2-8,14H,1H3
InChIKey
JYICEOIXLRKZDZ-UHFFFAOYSA-N
Compound name
5-bromo-2-(3-methoxyphenyl)indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.98917 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.99645 167.6
[M+Na]+ 352.97839 181.0
[M-H]- 328.98189 178.5
[M+NH4]+ 348.02299 188.5
[M+K]+ 368.95233 169.3
[M+H-H2O]+ 312.98643 167.5
[M+HCOO]- 374.98737 188.8
[M+CH3COO]- 389.00302 205.1
[M+Na-2H]- 350.96384 171.3
[M]+ 329.98862 188.7
[M]- 329.98972 188.7
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

patents stripe