CID 607276

3-(4-chlorophenyl)pentanedioic acid

Structural Information

Molecular Formula
C11H11ClO4
SMILES
C1=CC(=CC=C1C(CC(=O)O)CC(=O)O)Cl
InChI
InChI=1S/C11H11ClO4/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
URXVLIVRJJNJII-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

242.03459 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.041866 148.2
[M+Na]+ 265.023808 155.2
[M-H]- 241.027314 149.2
[M+NH4]+ 260.068413 165.0
[M+K]+ 280.997748 151.5
[M+H-H2O]+ 225.031850 143.7
[M+HCOO]- 287.032791 163.0
[M+CH3COO]- 301.048441 186.3
[M+Na-2H]- 263.009256 149.8
[M]+ 242.03404142 150.1
[M]- 242.03513858 150.1
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