CID 838865

Methyl 4-(4-bromophenyl)-4-oxobutanoate

Structural Information

Molecular Formula
C11H11BrO3
SMILES
COC(=O)CCC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H11BrO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKey
NSIXBKXISVRTCO-UHFFFAOYSA-N
Compound name
methyl 4-(4-bromophenyl)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

269.98917 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.99645 150.3
[M+Na]+ 292.97839 160.8
[M-H]- 268.98189 156.4
[M+NH4]+ 288.02299 170.2
[M+K]+ 308.95233 150.6
[M+H-H2O]+ 252.98643 150.0
[M+HCOO]- 314.98737 170.7
[M+CH3COO]- 329.00302 193.6
[M+Na-2H]- 290.96384 155.3
[M]+ 269.98862 171.2
[M]- 269.98972 171.2
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