CID 15955709

N-[4-(benzofuran-2-ylcarbamothioylamino)phenyl]isoquinoline-1-carboxamide

Structural Information

Molecular Formula
C25H18N4O2S
SMILES
C1=CC=C2C(=C1)C=CN=C2C(=O)NC3=CC=C(C=C3)NC(=S)NC4=CC5=CC=CC=C5O4
InChI
InChI=1S/C25H18N4O2S/c30-24(23-20-7-3-1-5-16(20)13-14-26-23)27-18-9-11-19(12-10-18)28-25(32)29-22-15-17-6-2-4-8-21(17)31-22/h1-15H,(H,27,30)(H2,28,29,32)
InChIKey
BTLSYOOECFIQMC-UHFFFAOYSA-N
Compound name
N-[4-(1-benzofuran-2-ylcarbamothioylamino)phenyl]isoquinoline-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.11505 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.12233 199.2
[M+Na]+ 461.10427 206.5
[M-H]- 437.10777 210.3
[M+NH4]+ 456.14887 208.8
[M+K]+ 477.07821 200.4
[M+H-H2O]+ 421.11231 189.9
[M+HCOO]- 483.11325 217.6
[M+CH3COO]- 497.12890 208.3
[M+Na-2H]- 459.08972 205.2
[M]+ 438.11450 202.1
[M]- 438.11560 202.1
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

No patent data available for this compound.