CID 22259698

3-bromo-2,4-dimethylbenzaldehyde

Structural Information

Molecular Formula
C9H9BrO
SMILES
CC1=C(C(=C(C=C1)C=O)C)Br
InChI
InChI=1S/C9H9BrO/c1-6-3-4-8(5-11)7(2)9(6)10/h3-5H,1-2H3
InChIKey
YJCKVJMBZBBHOR-UHFFFAOYSA-N
Compound name
3-bromo-2,4-dimethylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

211.98367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.990946 134.0
[M+Na]+ 234.972888 147.5
[M-H]- 210.976394 141.2
[M+NH4]+ 230.017493 157.1
[M+K]+ 250.946828 136.6
[M+H-H2O]+ 194.980930 134.8
[M+HCOO]- 256.981871 156.4
[M+CH3COO]- 270.997521 186.2
[M+Na-2H]- 232.958336 141.3
[M]+ 211.98312142 154.2
[M]- 211.98421858 154.2
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