CID 57525223

Isoquinoline derivative 1

Structural Information

Molecular Formula
C22H22ClN3O
SMILES
CC1=C2C(=CC=C1)C(=NC=C2C(=O)N3CCCCC3)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H22ClN3O/c1-15-7-5-10-18-20(15)19(22(27)26-11-3-2-4-12-26)14-24-21(18)25-17-9-6-8-16(23)13-17/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25)
InChIKey
RSQQKPIPFGRLQX-UHFFFAOYSA-N
Compound name
[1-(3-chloroanilino)-5-methylisoquinolin-4-yl]-piperidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

379.14514 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.15242 191.5
[M+Na]+ 402.13436 197.6
[M-H]- 378.13786 198.0
[M+NH4]+ 397.17896 201.5
[M+K]+ 418.10830 189.7
[M+H-H2O]+ 362.14240 180.1
[M+HCOO]- 424.14334 202.7
[M+CH3COO]- 438.15899 199.6
[M+Na-2H]- 400.11981 193.7
[M]+ 379.14459 189.2
[M]- 379.14569 189.2
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

patents stripe