CID 17608672

3,5-dibromo-4-methylbenzaldehyde

Structural Information

Molecular Formula
C8H6Br2O
SMILES
CC1=C(C=C(C=C1Br)C=O)Br
InChI
InChI=1S/C8H6Br2O/c1-5-7(9)2-6(4-11)3-8(5)10/h2-4H,1H3
InChIKey
MKWZPEZCTKRQON-UHFFFAOYSA-N
Compound name
3,5-dibromo-4-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

275.87854 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.885816 133.2
[M+Na]+ 298.867758 145.6
[M-H]- 274.871264 140.6
[M+NH4]+ 293.912363 153.6
[M+K]+ 314.841698 130.3
[M+H-H2O]+ 258.875800 141.7
[M+HCOO]- 320.876741 150.3
[M+CH3COO]- 334.892391 201.1
[M+Na-2H]- 296.853206 140.7
[M]+ 275.87799142 168.1
[M]- 275.87908858 168.1
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