CID 7019538

154561-38-3

Structural Information

Molecular Formula
C12H11BrO3
SMILES
C1=CC=C(C=C1)C(=O)COC(=O)/C=C/CBr
InChI
InChI=1S/C12H11BrO3/c13-8-4-7-12(15)16-9-11(14)10-5-2-1-3-6-10/h1-7H,8-9H2/b7-4+
InChIKey
JARTYZWEUJDLPS-QPJJXVBHSA-N
Compound name
phenacyl (E)-4-bromobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

281.98917 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.99645 154.5
[M+Na]+ 304.97839 164.1
[M-H]- 280.98189 160.2
[M+NH4]+ 300.02299 173.7
[M+K]+ 320.95233 153.1
[M+H-H2O]+ 264.98643 153.9
[M+HCOO]- 326.98737 174.8
[M+CH3COO]- 341.00302 193.9
[M+Na-2H]- 302.96384 159.6
[M]+ 281.98862 174.7
[M]- 281.98972 174.7
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

No patent data available for this compound.