CID 14383230

120173-41-3

Structural Information

Molecular Formula
C8H5BrO2
SMILES
C1=C(C=C(C=C1C=O)Br)C=O
InChI
InChI=1S/C8H5BrO2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5H
InChIKey
QAQOLRCTTDVBAK-UHFFFAOYSA-N
Compound name
5-bromobenzene-1,3-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

211.9473 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.954576 131.4
[M+Na]+ 234.936518 144.7
[M-H]- 210.940024 138.4
[M+NH4]+ 229.981123 154.1
[M+K]+ 250.910458 133.9
[M+H-H2O]+ 194.944560 132.2
[M+HCOO]- 256.945501 154.6
[M+CH3COO]- 270.961151 183.4
[M+Na-2H]- 232.921966 140.0
[M]+ 211.94675142 151.7
[M]- 211.94784858 151.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe