CID 4640671

4-bromomethyl benzoyl bromide

Structural Information

Molecular Formula
C8H6Br2O
SMILES
C1=CC(=CC=C1CBr)C(=O)Br
InChI
InChI=1S/C8H6Br2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
InChIKey
VUYGJYAPDGKPBF-UHFFFAOYSA-N
Compound name
4-(bromomethyl)benzoyl bromide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

275.87854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.88582 136.2
[M+Na]+ 298.86776 147.1
[M-H]- 274.87126 143.1
[M+NH4]+ 293.91236 156.0
[M+K]+ 314.84170 132.0
[M+H-H2O]+ 258.87580 144.6
[M+HCOO]- 320.87674 152.6
[M+CH3COO]- 334.89239 200.0
[M+Na-2H]- 296.85321 143.6
[M]+ 275.87799 170.1
[M]- 275.87909 170.1
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