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

40
Patents

217.99013 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.99741 139.3
[M+Na]+ 240.97935 149.3
[M-H]- 216.98285 141.5
[M+NH4]+ 236.02395 158.8
[M+K]+ 256.95329 144.0
[M+H-H2O]+ 200.98739 136.1
[M+HCOO]- 262.98833 152.5
[M+CH3COO]- 277.00398 183.6
[M+Na-2H]- 238.96480 143.4
[M]+ 217.98958 142.8
[M]- 217.99068 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