CID 89742

Phenylacetyl bromide

Structural Information

Molecular Formula
C8H7BrO
SMILES
C1=CC=C(C=C1)CC(=O)Br
InChI
InChI=1S/C8H7BrO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
IAKFGFQVHBKCAS-UHFFFAOYSA-N
Compound name
2-phenylacetyl bromide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

314
Patents

197.96803 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.975306 132.7
[M+Na]+ 220.957248 143.8
[M-H]- 196.960754 139.1
[M+NH4]+ 216.001853 155.4
[M+K]+ 236.931188 133.5
[M+H-H2O]+ 180.965290 133.3
[M+HCOO]- 242.966231 154.5
[M+CH3COO]- 256.981881 181.0
[M+Na-2H]- 218.942696 141.2
[M]+ 197.96748142 151.0
[M]- 197.96857858 151.0
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