CID 603904

Ethyl 4-(4-bromophenyl)-4-oxobutanoate

Structural Information

Molecular Formula
C12H13BrO3
SMILES
CCOC(=O)CCC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C12H13BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKey
VKPICHZTXSNYMN-UHFFFAOYSA-N
Compound name
ethyl 4-(4-bromophenyl)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

284.00482 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.01210 155.0
[M+Na]+ 306.99404 165.1
[M-H]- 282.99754 161.0
[M+NH4]+ 302.03864 174.4
[M+K]+ 322.96798 154.6
[M+H-H2O]+ 267.00208 154.5
[M+HCOO]- 329.00302 175.1
[M+CH3COO]- 343.01867 196.4
[M+Na-2H]- 304.97949 159.5
[M]+ 284.00427 176.3
[M]- 284.00537 176.3
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

patents stripe