CID 520452

2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde

Structural Information

Molecular Formula
C8H6Br2O3
SMILES
COC1=C(C(=C(C(=C1)C=O)Br)Br)O
InChI
InChI=1S/C8H6Br2O3/c1-13-5-2-4(3-11)6(9)7(10)8(5)12/h2-3,12H,1H3
InChIKey
WKLKGSHBXNPUDU-UHFFFAOYSA-N
Compound name
2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

307.86838 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.875656 137.9
[M+Na]+ 330.857598 150.1
[M-H]- 306.861104 144.2
[M+NH4]+ 325.902203 156.6
[M+K]+ 346.831538 134.7
[M+H-H2O]+ 290.865640 145.8
[M+HCOO]- 352.866581 153.9
[M+CH3COO]- 366.882231 203.2
[M+Na-2H]- 328.843046 144.3
[M]+ 307.86783142 173.6
[M]- 307.86892858 173.6
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