CID 169666

3-bromo-3-(4-chlorobenzoyl)propionic acid

Structural Information

Molecular Formula
C10H8BrClO3
SMILES
C1=CC(=CC=C1C(=O)C(CC(=O)O)Br)Cl
InChI
InChI=1S/C10H8BrClO3/c11-8(5-9(13)14)10(15)6-1-3-7(12)4-2-6/h1-4,8H,5H2,(H,13,14)
InChIKey
IGOYRYSKKLREIH-UHFFFAOYSA-N
Compound name
3-bromo-4-(4-chlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

289.93454 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.94182 150.3
[M+Na]+ 312.92376 161.5
[M-H]- 288.92726 155.4
[M+NH4]+ 307.96836 169.6
[M+K]+ 328.89770 149.0
[M+H-H2O]+ 272.93180 151.4
[M+HCOO]- 334.93274 164.5
[M+CH3COO]- 348.94839 193.4
[M+Na-2H]- 310.90921 154.1
[M]+ 289.93399 170.6
[M]- 289.93509 170.6
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

patents stripe