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

58
Patents

232.00578 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.013056 144.0
[M+Na]+ 254.994998 153.6
[M-H]- 230.998504 146.0
[M+NH4]+ 250.039603 163.0
[M+K]+ 270.968938 148.0
[M+H-H2O]+ 215.003040 140.6
[M+HCOO]- 277.003981 156.9
[M+CH3COO]- 291.019631 186.5
[M+Na-2H]- 252.980446 147.6
[M]+ 232.00523142 147.8
[M]- 232.00632858 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