CID 3068859

1,1'-biphenyl-4-carboxylic acid, 2'-chloro-, 2-(dimethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C17H18ClNO2
SMILES
CN(C)CCOC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl
InChI
InChI=1S/C17H18ClNO2/c1-19(2)11-12-21-17(20)14-9-7-13(8-10-14)15-5-3-4-6-16(15)18/h3-10H,11-12H2,1-2H3
InChIKey
PTCHLHMFFNPOTH-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 4-(2-chlorophenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

303.1026 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10988 169.8
[M+Na]+ 326.09182 177.0
[M-H]- 302.09532 177.6
[M+NH4]+ 321.13642 186.0
[M+K]+ 342.06576 173.0
[M+H-H2O]+ 286.09986 162.2
[M+HCOO]- 348.10080 189.8
[M+CH3COO]- 362.11645 208.7
[M+Na-2H]- 324.07727 172.7
[M]+ 303.10205 175.0
[M]- 303.10315 175.0
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.