CID 486026

5-chloro-8-(piperazinylsulfonyl)isoquinoline

Structural Information

Molecular Formula
C13H14ClN3O2S
SMILES
C1CN(CCN1)S(=O)(=O)C2=C3C=NC=CC3=C(C=C2)Cl
InChI
InChI=1S/C13H14ClN3O2S/c14-12-1-2-13(11-9-16-4-3-10(11)12)20(18,19)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKey
AMUWBUOZQPDINQ-UHFFFAOYSA-N
Compound name
5-chloro-8-piperazin-1-ylsulfonylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

311.04953 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05681 166.6
[M+Na]+ 334.03875 175.0
[M-H]- 310.04225 168.3
[M+NH4]+ 329.08335 178.6
[M+K]+ 350.01269 168.2
[M+H-H2O]+ 294.04679 158.7
[M+HCOO]- 356.04773 170.9
[M+CH3COO]- 370.06338 175.8
[M+Na-2H]- 332.02420 171.2
[M]+ 311.04898 165.5
[M]- 311.05008 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe