CID 11196819

Ethyl (2e)-4-(4-bromophenyl)-4-oxobut-2-enoate

Structural Information

Molecular Formula
C12H11BrO3
SMILES
CCOC(=O)/C=C/C(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C12H11BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKey
ZLQHJDFXKLKCEE-BQYQJAHWSA-N
Compound name
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

281.98917 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.99645 153.4
[M+Na]+ 304.97839 163.8
[M-H]- 280.98189 159.4
[M+NH4]+ 300.02299 172.9
[M+K]+ 320.95233 152.8
[M+H-H2O]+ 264.98643 153.0
[M+HCOO]- 326.98737 173.7
[M+CH3COO]- 341.00302 195.0
[M+Na-2H]- 302.96384 157.9
[M]+ 281.98862 173.9
[M]- 281.98972 173.9
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

No patent data available for this compound.