CID 599104

4-(3,4-dichlorophenyl)butanoic acid

Structural Information

Molecular Formula
C10H10Cl2O2
SMILES
C1=CC(=C(C=C1CCCC(=O)O)Cl)Cl
InChI
InChI=1S/C10H10Cl2O2/c11-8-5-4-7(6-9(8)12)2-1-3-10(13)14/h4-6H,1-3H2,(H,13,14)
InChIKey
DCRORIUPKZBSCY-UHFFFAOYSA-N
Compound name
4-(3,4-dichlorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

232.00578 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01306 144.0
[M+Na]+ 254.99500 153.6
[M-H]- 230.99850 146.0
[M+NH4]+ 250.03960 163.0
[M+K]+ 270.96894 148.0
[M+H-H2O]+ 215.00304 140.6
[M+HCOO]- 277.00398 156.9
[M+CH3COO]- 291.01963 186.5
[M+Na-2H]- 252.98045 147.6
[M]+ 232.00523 147.8
[M]- 232.00633 147.8
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