CID 15955486

Schembl6816167

Structural Information

Molecular Formula
C25H21FN4OS
SMILES
CC(C1=CC2=CC=CC=C2C=N1)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F
InChI
InChI=1S/C25H21FN4OS/c1-16(23-14-17-6-2-3-7-18(17)15-27-23)28-25(32)30-20-12-10-19(11-13-20)29-24(31)21-8-4-5-9-22(21)26/h2-16H,1H3,(H,29,31)(H2,28,30,32)
InChIKey
AHORKAMLDYDROX-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-(1-isoquinolin-3-ylethylcarbamothioylamino)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

444.142 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14928 202.0
[M+Na]+ 467.13122 206.4
[M-H]- 443.13472 208.9
[M+NH4]+ 462.17582 209.5
[M+K]+ 483.10516 198.7
[M+H-H2O]+ 427.13926 190.5
[M+HCOO]- 489.14020 216.7
[M+CH3COO]- 503.15585 208.9
[M+Na-2H]- 465.11667 204.6
[M]+ 444.14145 200.1
[M]- 444.14255 200.1
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

patents stripe