CID 201211

4-pyridinepropanol, 3,5-dichlorobenzoate (ester), hydrochloride

Structural Information

Molecular Formula
C15H13Cl2NO2
SMILES
C1=CN=CC=C1CCCOC(=O)C2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C15H13Cl2NO2/c16-13-8-12(9-14(17)10-13)15(19)20-7-1-2-11-3-5-18-6-4-11/h3-6,8-10H,1-2,7H2
InChIKey
VUVCFIFAPDJIIX-UHFFFAOYSA-N
Compound name
3-pyridin-4-ylpropyl 3,5-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.03235 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.03963 165.1
[M+Na]+ 332.02157 174.3
[M-H]- 308.02507 169.6
[M+NH4]+ 327.06617 179.9
[M+K]+ 347.99551 168.0
[M+H-H2O]+ 292.02961 157.9
[M+HCOO]- 354.03055 177.7
[M+CH3COO]- 368.04620 201.4
[M+Na-2H]- 330.00702 168.9
[M]+ 309.03180 170.6
[M]- 309.03290 170.6
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

No patent data available for this compound.