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

13
Patents

284.00482 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.012096 155.0
[M+Na]+ 306.994038 165.1
[M-H]- 282.997544 161.0
[M+NH4]+ 302.038643 174.4
[M+K]+ 322.967978 154.6
[M+H-H2O]+ 267.002080 154.5
[M+HCOO]- 329.003021 175.1
[M+CH3COO]- 343.018671 196.4
[M+Na-2H]- 304.979486 159.5
[M]+ 284.00427142 176.3
[M]- 284.00536858 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