CID 3064775

105628-00-0

Structural Information

Molecular Formula
C21H23N3O2S
SMILES
C1CN(CC(CN1)CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C21H23N3O2S/c25-27(26,21-8-4-7-19-15-22-10-9-20(19)21)24-12-11-23-14-18(16-24)13-17-5-2-1-3-6-17/h1-10,15,18,23H,11-14,16H2
InChIKey
FOHHXQVBNAWSRY-UHFFFAOYSA-N
Compound name
5-[(6-benzyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

381.1511 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15838 193.1
[M+Na]+ 404.14032 205.1
[M+NH4]+ 399.18492 199.4
[M+K]+ 420.11426 196.7
[M-H]- 380.14382 196.9
[M+Na-2H]- 402.12577 200.7
[M]+ 381.15055 196.4
[M]- 381.15165 196.4
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