CID 3064774

105627-90-5

Structural Information

Molecular Formula
C15H19N3O2S
SMILES
CC1CN(CCCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
InChI
InChI=1S/C15H19N3O2S/c1-12-11-18(9-3-7-17-12)21(19,20)15-5-2-4-13-10-16-8-6-14(13)15/h2,4-6,8,10,12,17H,3,7,9,11H2,1H3
InChIKey
PDDYZDBYVDJCNL-UHFFFAOYSA-N
Compound name
5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

305.1198 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.127076 171.3
[M+Na]+ 328.109018 176.8
[M-H]- 304.112524 174.0
[M+NH4]+ 323.153623 181.9
[M+K]+ 344.082958 175.8
[M+H-H2O]+ 288.117060 162.5
[M+HCOO]- 350.118001 179.5
[M+CH3COO]- 364.133651 179.5
[M+Na-2H]- 326.094466 174.4
[M]+ 305.11925142 165.8
[M]- 305.12034858 165.8
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