CID 570776

Phenacyl 4-(bromomethyl)phenylacetate

Structural Information

Molecular Formula
C17H15BrO3
SMILES
C1=CC=C(C=C1)C(=O)COC(=O)CC2=CC=C(C=C2)CBr
InChI
InChI=1S/C17H15BrO3/c18-11-14-8-6-13(7-9-14)10-17(20)21-12-16(19)15-4-2-1-3-5-15/h1-9H,10-12H2
InChIKey
BUQPIKAEKYNDAS-UHFFFAOYSA-N
Compound name
phenacyl 2-[4-(bromomethyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

346.02045 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.02773 172.5
[M+Na]+ 369.00967 181.2
[M-H]- 345.01317 180.9
[M+NH4]+ 364.05427 188.9
[M+K]+ 384.98361 169.9
[M+H-H2O]+ 329.01771 170.8
[M+HCOO]- 391.01865 192.2
[M+CH3COO]- 405.03430 206.4
[M+Na-2H]- 366.99512 176.5
[M]+ 346.01990 192.9
[M]- 346.02100 192.9
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