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]+ 382.168076 193.6
[M+Na]+ 404.150018 199.6
[M-H]- 380.153524 199.9
[M+NH4]+ 399.194623 205.5
[M+K]+ 420.123958 193.5
[M+H-H2O]+ 364.158060 184.1
[M+HCOO]- 426.159001 209.3
[M+CH3COO]- 440.174651 228.1
[M+Na-2H]- 402.135466 194.8
[M]+ 381.16025142 196.5
[M]- 381.16134858 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.