CID 3309401

1-(3-bromo-4-methylphenyl)ethan-1-one

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(7(2)11)5-9(6)10/h3-5H,1-2H3
InChIKey
PDJLFESXPVLVMR-UHFFFAOYSA-N
Compound name
1-(3-bromo-4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

280
Patents

211.98367 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99095 135.4
[M+Na]+ 234.97289 147.8
[M-H]- 210.97639 142.3
[M+NH4]+ 230.01749 158.2
[M+K]+ 250.94683 137.3
[M+H-H2O]+ 194.98093 136.1
[M+HCOO]- 256.98187 156.9
[M+CH3COO]- 270.99752 186.0
[M+Na-2H]- 232.95834 142.1
[M]+ 211.98312 154.7
[M]- 211.98422 154.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe