CID 363984

Nsc629603

Structural Information

Molecular Formula
C22H24ClN3O
SMILES
CCC(C)N(CCN)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl
InChI
InChI=1S/C22H24ClN3O/c1-3-15(2)26(13-12-24)22(27)20-14-16-8-4-5-9-17(16)21(25-20)18-10-6-7-11-19(18)23/h4-11,14-15H,3,12-13,24H2,1-2H3
InChIKey
AWSPPPGCMKCOEW-UHFFFAOYSA-N
Compound name
N-(2-aminoethyl)-N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.1608 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16808 193.6
[M+Na]+ 404.15002 199.6
[M-H]- 380.15352 199.9
[M+NH4]+ 399.19462 205.5
[M+K]+ 420.12396 193.5
[M+H-H2O]+ 364.15806 184.1
[M+HCOO]- 426.15900 209.3
[M+CH3COO]- 440.17465 228.1
[M+Na-2H]- 402.13547 194.8
[M]+ 381.16025 196.5
[M]- 381.16135 196.5
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.