CID 449241

H-89

Structural Information

Molecular Formula
C20H20BrN3O2S
SMILES
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNC/C=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
InChIKey
ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Compound name
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1816
References

602
Patents

445.04596 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05324 182.5
[M+Na]+ 468.03518 185.8
[M+NH4]+ 463.07978 186.1
[M+K]+ 484.00912 182.6
[M-H]- 444.03868 185.1
[M+Na-2H]- 466.02063 187.7
[M]+ 445.04541 182.9
[M]- 445.04651 182.9
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