CID 10684683

3-(4-bromophenyl)pentanedioic acid

Structural Information

Molecular Formula
C11H11BrO4
SMILES
C1=CC(=CC=C1C(CC(=O)O)CC(=O)O)Br
InChI
InChI=1S/C11H11BrO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
InChIKey
ZSYRDSTUBZGDKI-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

76
Patents

285.98407 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.99135 151.9
[M+Na]+ 308.97329 152.6
[M+NH4]+ 304.01789 154.3
[M+K]+ 324.94723 155.1
[M-H]- 284.97679 149.8
[M+Na-2H]- 306.95874 152.6
[M]+ 285.98352 149.8
[M]- 285.98462 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe