CID 71854

Nicoclonate hydrochloride

Structural Information

Molecular Formula
C16H16ClNO2
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)OC(=O)C2=CN=CC=C2
InChI
InChI=1S/C16H16ClNO2/c1-11(2)15(12-5-7-14(17)8-6-12)20-16(19)13-4-3-9-18-10-13/h3-11,15H,1-2H3
InChIKey
XPPXHQUWVYMTDM-UHFFFAOYSA-N
Compound name
[1-(4-chlorophenyl)-2-methylpropyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1002
Patents

289.08694 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09422 164.0
[M+Na]+ 312.07616 170.9
[M-H]- 288.07966 169.0
[M+NH4]+ 307.12076 178.6
[M+K]+ 328.05010 166.5
[M+H-H2O]+ 272.08420 156.2
[M+HCOO]- 334.08514 179.5
[M+CH3COO]- 348.10079 200.6
[M+Na-2H]- 310.06161 166.4
[M]+ 289.08639 167.2
[M]- 289.08749 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe