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

1136
References

474
Patents

352.13425 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14153 183.7
[M+Na]+ 375.12347 199.8
[M+NH4]+ 370.16807 192.6
[M+K]+ 391.09741 190.7
[M-H]- 351.12697 189.7
[M+Na-2H]- 373.10892 192.7
[M]+ 352.13370 188.2
[M]- 352.13480 188.2
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