CID 12384284

15255-31-9

Structural Information

Molecular Formula
C9H5BrO2
SMILES
C1C(=O)C2=C(C1=O)C(=CC=C2)Br
InChI
InChI=1S/C9H5BrO2/c10-6-3-1-2-5-7(11)4-8(12)9(5)6/h1-3H,4H2
InChIKey
SQBHQKFWZYZVAT-UHFFFAOYSA-N
Compound name
4-bromoindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

223.9473 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.954576 138.5
[M+Na]+ 246.936518 152.6
[M-H]- 222.940024 146.5
[M+NH4]+ 241.981123 163.6
[M+K]+ 262.910458 141.6
[M+H-H2O]+ 206.944560 139.9
[M+HCOO]- 268.945501 160.6
[M+CH3COO]- 282.961151 185.2
[M+Na-2H]- 244.921966 145.3
[M]+ 223.94675142 157.7
[M]- 223.94784858 157.7
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