CID 53256793

4-bromo-2-ethylbenzaldehyde

Structural Information

Molecular Formula
C9H9BrO
SMILES
CCC1=C(C=CC(=C1)Br)C=O
InChI
InChI=1S/C9H9BrO/c1-2-7-5-9(10)4-3-8(7)6-11/h3-6H,2H2,1H3
InChIKey
SQLKXUKAJYHRNP-UHFFFAOYSA-N
Compound name
4-bromo-2-ethylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

211.98367 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.990946 135.0
[M+Na]+ 234.972888 147.7
[M-H]- 210.976394 141.8
[M+NH4]+ 230.017493 157.9
[M+K]+ 250.946828 136.8
[M+H-H2O]+ 194.980930 135.7
[M+HCOO]- 256.981871 157.5
[M+CH3COO]- 270.997521 185.2
[M+Na-2H]- 232.958336 143.0
[M]+ 211.98312142 154.9
[M]- 211.98421858 154.9
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