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 193.8
[M+Na]+ 404.14032 198.2
[M-H]- 380.14382 198.7
[M+NH4]+ 399.18492 200.8
[M+K]+ 420.11426 195.5
[M+H-H2O]+ 364.14836 183.6
[M+HCOO]- 426.14930 201.3
[M+CH3COO]- 440.16495 200.3
[M+Na-2H]- 402.12577 196.3
[M]+ 381.15055 187.6
[M]- 381.15165 187.6
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