CID 87355776

2-(4-bromo-2-methylphenyl)acetaldehyde

Structural Information

Molecular Formula
C9H9BrO
SMILES
CC1=C(C=CC(=C1)Br)CC=O
InChI
InChI=1S/C9H9BrO/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,5-6H,4H2,1H3
InChIKey
STAPQKJPPZSCGO-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-methylphenyl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

211.98367 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99095 135.0
[M+Na]+ 234.97289 147.7
[M-H]- 210.97639 141.8
[M+NH4]+ 230.01749 157.9
[M+K]+ 250.94683 136.8
[M+H-H2O]+ 194.98093 135.7
[M+HCOO]- 256.98187 157.5
[M+CH3COO]- 270.99752 185.2
[M+Na-2H]- 232.95834 143.0
[M]+ 211.98312 154.9
[M]- 211.98422 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