CID 2758192

3-(2,6-dichlorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
C1=CC(=C(C(=C1)Cl)CCC(=O)O)Cl
InChI
InChI=1S/C9H8Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey
IDEOVPXKPDUXTP-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

217.99013 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.997406 139.3
[M+Na]+ 240.979348 149.3
[M-H]- 216.982854 141.5
[M+NH4]+ 236.023953 158.8
[M+K]+ 256.953288 144.0
[M+H-H2O]+ 200.987390 136.1
[M+HCOO]- 262.988331 152.5
[M+CH3COO]- 277.003981 183.6
[M+Na-2H]- 238.964796 143.4
[M]+ 217.98958142 142.8
[M]- 217.99067858 142.8
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