CID 624357

3,5-dibromo-4-ethoxybenzaldehyde

Structural Information

Molecular Formula
C9H8Br2O2
SMILES
CCOC1=C(C=C(C=C1Br)C=O)Br
InChI
InChI=1S/C9H8Br2O2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3-5H,2H2,1H3
InChIKey
XBXQIQJDJBMXJQ-UHFFFAOYSA-N
Compound name
3,5-dibromo-4-ethoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.8891 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.896376 139.5
[M+Na]+ 328.878318 151.4
[M-H]- 304.881824 146.7
[M+NH4]+ 323.922923 158.9
[M+K]+ 344.852258 136.3
[M+H-H2O]+ 288.886360 147.6
[M+HCOO]- 350.887301 156.5
[M+CH3COO]- 364.902951 204.9
[M+Na-2H]- 326.863766 146.5
[M]+ 305.88855142 175.8
[M]- 305.88964858 175.8
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.