CID 83389226

3-(2,6-dichlorophenyl)butanoic acid

Structural Information

Molecular Formula
C10H10Cl2O2
SMILES
CC(CC(=O)O)C1=C(C=CC=C1Cl)Cl
InChI
InChI=1S/C10H10Cl2O2/c1-6(5-9(13)14)10-7(11)3-2-4-8(10)12/h2-4,6H,5H2,1H3,(H,13,14)
InChIKey
VIQGQVUHXIJDHP-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 143.3
[M+Na]+ 254.99500 152.7
[M-H]- 230.99850 145.4
[M+NH4]+ 250.03960 162.2
[M+K]+ 270.96894 147.5
[M+H-H2O]+ 215.00304 140.1
[M+HCOO]- 277.00398 155.3
[M+CH3COO]- 291.01963 187.4
[M+Na-2H]- 252.98045 145.7
[M]+ 232.00523 146.6
[M]- 232.00633 146.6
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