CID 7020767

4-(3-bromophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H9BrO3
SMILES
C1=CC(=CC(=C1)Br)C(=O)CCC(=O)O
InChI
InChI=1S/C10H9BrO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5H2,(H,13,14)
InChIKey
STMSZUNULHZOJT-UHFFFAOYSA-N
Compound name
4-(3-bromophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

255.97351 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98079 146.5
[M+Na]+ 278.96273 156.8
[M-H]- 254.96623 151.4
[M+NH4]+ 274.00733 166.1
[M+K]+ 294.93667 145.9
[M+H-H2O]+ 238.97077 146.4
[M+HCOO]- 300.97171 165.7
[M+CH3COO]- 314.98736 189.0
[M+Na-2H]- 276.94818 151.5
[M]+ 255.97296 165.3
[M]- 255.97406 165.3
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