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

78
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 154.7
[M+Na]+ 308.97329 163.6
[M-H]- 284.97679 158.0
[M+NH4]+ 304.01789 172.3
[M+K]+ 324.94723 152.7
[M+H-H2O]+ 268.98133 154.3
[M+HCOO]- 330.98227 171.3
[M+CH3COO]- 344.99792 192.3
[M+Na-2H]- 306.95874 157.4
[M]+ 285.98352 172.8
[M]- 285.98462 172.8
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