CID 10275750

N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide

Structural Information

Molecular Formula
C26H21N5OS
SMILES
CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=NC=CC4=CC=CC=C43
InChI
InChI=1S/C26H21N5OS/c1-17(19-8-6-18(16-27)7-9-19)29-26(33)31-22-12-10-21(11-13-22)30-25(32)24-23-5-3-2-4-20(23)14-15-28-24/h2-15,17H,1H3,(H,30,32)(H2,29,31,33)
InChIKey
RYTSOXCTIOKYJF-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

451.14667 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.15395 220.1
[M+Na]+ 474.13589 226.6
[M-H]- 450.13939 225.5
[M+NH4]+ 469.18049 225.9
[M+K]+ 490.10983 217.0
[M+H-H2O]+ 434.14393 203.2
[M+HCOO]- 496.14487 231.4
[M+CH3COO]- 510.16052 224.6
[M+Na-2H]- 472.12134 220.6
[M]+ 451.14612 213.4
[M]- 451.14722 213.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe