CID 1345

Pk 11195

Structural Information

Molecular Formula

C₂₁H₂₁ClN₂O

SMILES

CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl

InChI

InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3

InChIKey

RAVIZVQZGXBOQO-UHFFFAOYSA-N

Compound name

N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1141
References: 478
Patents: 352.13425 Da
Monoisotopic Mass: 5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	353.14153	184.1
[M+Na]+	375.12347	191.5
[M-H]-	351.12697	191.2
[M+NH4]+	370.16807	197.8
[M+K]+	391.09741	185.8
[M+H-H2O]+	335.13151	175.0
[M+HCOO]-	397.13245	199.8
[M+CH3COO]-	411.14810	220.7
[M+Na-2H]-	373.10892	186.3
[M]+	352.13370	188.3
[M]-	352.13480	188.3

Literature stripe

literature stripe

Patent stripe

patents stripe