CID 3540

84478-11-5

Structural Information

Molecular Formula
C12H15N3O2S
SMILES
CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2
InChI
InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
InChIKey
PJWUXKNZVMEPPH-UHFFFAOYSA-N
Compound name
N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

266
References

118
Patents

265.0885 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09578 156.7
[M+Na]+ 288.07772 167.8
[M+NH4]+ 283.12232 164.2
[M+K]+ 304.05166 159.8
[M-H]- 264.08122 158.9
[M+Na-2H]- 286.06317 163.1
[M]+ 265.08795 159.2
[M]- 265.08905 159.2
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