CID 5327109

Isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino)ethyl)amide

Structural Information

Molecular Formula
C20H22ClN3O3S
SMILES
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCCOCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
InChIKey
AUHWQSZMVMMRLM-UHFFFAOYSA-N
Compound name
N-[2-[2-[(4-chlorophenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

419.10703 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11431 194.0
[M+Na]+ 442.09625 200.6
[M-H]- 418.09975 199.5
[M+NH4]+ 437.14085 204.4
[M+K]+ 458.07019 193.4
[M+H-H2O]+ 402.10429 185.3
[M+HCOO]- 464.10523 206.6
[M+CH3COO]- 478.12088 224.8
[M+Na-2H]- 440.08170 200.5
[M]+ 419.10648 200.5
[M]- 419.10758 200.5
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