CID 3068700

Isoquinoline, 3,4-dihydro-5-chloro-3-(2-(4-methyl-1-piperazinyl)ethyl)-1-phenyl-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C22H26ClN3
SMILES
CN1CCN(CC1)CCC2CC3=C(C=CC=C3Cl)C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C22H26ClN3/c1-25-12-14-26(15-13-25)11-10-18-16-20-19(8-5-9-21(20)23)22(24-18)17-6-3-2-4-7-17/h2-9,18H,10-16H2,1H3
InChIKey
VBSXOAUXDDEFRS-UHFFFAOYSA-N
Compound name
5-chloro-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-phenyl-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.18152 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18880 192.5
[M+Na]+ 390.17074 198.3
[M-H]- 366.17424 196.8
[M+NH4]+ 385.21534 201.8
[M+K]+ 406.14468 189.7
[M+H-H2O]+ 350.17878 179.7
[M+HCOO]- 412.17972 200.2
[M+CH3COO]- 426.19537 199.7
[M+Na-2H]- 388.15619 193.6
[M]+ 367.18097 189.3
[M]- 367.18207 189.3
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.