CID 82773760

Methyl 3-(4-bromo-2-chlorophenyl)-3-oxopropanoate

Structural Information

Molecular Formula
C10H8BrClO3
SMILES
COC(=O)CC(=O)C1=C(C=C(C=C1)Br)Cl
InChI
InChI=1S/C10H8BrClO3/c1-15-10(14)5-9(13)7-3-2-6(11)4-8(7)12/h2-4H,5H2,1H3
InChIKey
BAXUXYUMHGWTAH-UHFFFAOYSA-N
Compound name
methyl 3-(4-bromo-2-chlorophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.93454 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.94182 148.7
[M+Na]+ 312.92376 161.6
[M-H]- 288.92726 155.4
[M+NH4]+ 307.96836 169.2
[M+K]+ 328.89770 149.6
[M+H-H2O]+ 272.93180 149.7
[M+HCOO]- 334.93274 165.2
[M+CH3COO]- 348.94839 195.4
[M+Na-2H]- 310.90921 153.6
[M]+ 289.93399 171.6
[M]- 289.93509 171.6
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.