CID 24726891

898765-21-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

255.97351 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.980786 146.5
[M+Na]+ 278.962728 156.8
[M-H]- 254.966234 151.4
[M+NH4]+ 274.007333 166.1
[M+K]+ 294.936668 145.9
[M+H-H2O]+ 238.970770 146.4
[M+HCOO]- 300.971711 165.7
[M+CH3COO]- 314.987361 189.0
[M+Na-2H]- 276.948176 151.5
[M]+ 255.97296142 165.3
[M]- 255.97405858 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