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

34
Patents

305.1198 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.12708 171.3
[M+Na]+ 328.10902 176.8
[M-H]- 304.11252 174.0
[M+NH4]+ 323.15362 181.9
[M+K]+ 344.08296 175.8
[M+H-H2O]+ 288.11706 162.5
[M+HCOO]- 350.11800 179.5
[M+CH3COO]- 364.13365 179.5
[M+Na-2H]- 326.09447 174.4
[M]+ 305.11925 165.8
[M]- 305.12035 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