CID 6475999

H85

Structural Information

Molecular Formula
C20H18ClN3O3S
SMILES
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN(/C=C/C3=CC=C(C=C3)Cl)C=O
InChI
InChI=1S/C20H18ClN3O3S/c21-18-6-4-16(5-7-18)9-12-24(15-25)13-11-23-28(26,27)20-3-1-2-17-14-22-10-8-19(17)20/h1-10,12,14-15,23H,11,13H2/b12-9+
InChIKey
MKBYUULORJGZAC-FMIVXFBMSA-N
Compound name
N-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.07574 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.08302 194.6
[M+Na]+ 438.06496 201.9
[M-H]- 414.06846 201.6
[M+NH4]+ 433.10956 205.6
[M+K]+ 454.03890 194.9
[M+H-H2O]+ 398.07300 185.8
[M+HCOO]- 460.07394 208.0
[M+CH3COO]- 474.08959 225.8
[M+Na-2H]- 436.05041 200.2
[M]+ 415.07519 200.9
[M]- 415.07629 200.9
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

No patent data available for this compound.