CID 14128695

107285-30-3

Structural Information

Molecular Formula
C18H21ClN2O
SMILES
CC(C)(C)NC(=O)C1=C(C=CC=N1)CCC2=CC(=CC=C2)Cl
InChI
InChI=1S/C18H21ClN2O/c1-18(2,3)21-17(22)16-14(7-5-11-20-16)10-9-13-6-4-8-15(19)12-13/h4-8,11-12H,9-10H2,1-3H3,(H,21,22)
InChIKey
DYZFUWRIGTVCKS-UHFFFAOYSA-N
Compound name
N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

316.13425 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.141526 176.1
[M+Na]+ 339.123468 183.3
[M-H]- 315.126974 181.3
[M+NH4]+ 334.168073 190.1
[M+K]+ 355.097408 177.4
[M+H-H2O]+ 299.131510 168.2
[M+HCOO]- 361.132451 192.1
[M+CH3COO]- 375.148101 208.5
[M+Na-2H]- 337.108916 180.1
[M]+ 316.13370142 178.9
[M]- 316.13479858 178.9
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