CID 6442113

H 87 (vasodilator)

Structural Information

Molecular Formula
C20H20ClN3O2S
SMILES
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNC/C=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H20ClN3O2S/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
QPBVZAIIDPNCAY-NSCUHMNNSA-N
Compound name
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1608
References

2
Patents

401.09647 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10375 191.5
[M+Na]+ 424.08569 198.9
[M-H]- 400.08919 197.0
[M+NH4]+ 419.13029 202.7
[M+K]+ 440.05963 190.3
[M+H-H2O]+ 384.09373 183.1
[M+HCOO]- 446.09467 204.1
[M+CH3COO]- 460.11032 221.3
[M+Na-2H]- 422.07114 197.6
[M]+ 401.09592 195.9
[M]- 401.09702 195.9
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