CID 7172109

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

Structural Information

Molecular Formula
C8H6Br2O2
SMILES
CC1=C(C=C(C(=C1Br)O)C=O)Br
InChI
InChI=1S/C8H6Br2O2/c1-4-6(9)2-5(3-11)8(12)7(4)10/h2-3,12H,1H3
InChIKey
XPWONTZPDIUBII-UHFFFAOYSA-N
Compound name
3,5-dibromo-2-hydroxy-4-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

291.87344 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.88072 136.0
[M+Na]+ 314.86266 148.4
[M-H]- 290.86616 142.4
[M+NH4]+ 309.90726 155.3
[M+K]+ 330.83660 132.6
[M+H-H2O]+ 274.87070 144.2
[M+HCOO]- 336.87164 151.9
[M+CH3COO]- 350.88729 201.6
[M+Na-2H]- 312.84811 142.4
[M]+ 291.87289 170.6
[M]- 291.87399 170.6
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