CID 9846972

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methyl-phenyl]isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C26H23FN4OS
SMILES
CC1=C(C=CC(=C1)NC(=S)NC(C)C2=CC=C(C=C2)F)NC(=O)C3=CC4=CC=CC=C4C=N3
InChI
InChI=1S/C26H23FN4OS/c1-16-13-22(30-26(33)29-17(2)18-7-9-21(27)10-8-18)11-12-23(16)31-25(32)24-14-19-5-3-4-6-20(19)15-28-24/h3-15,17H,1-2H3,(H,31,32)(H2,29,30,33)
InChIKey
QKXSJHNZOIXFQQ-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

458.15765 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.16493 207.4
[M+Na]+ 481.14687 212.2
[M-H]- 457.15037 214.5
[M+NH4]+ 476.19147 214.6
[M+K]+ 497.12081 204.4
[M+H-H2O]+ 441.15491 195.9
[M+HCOO]- 503.15585 221.7
[M+CH3COO]- 517.17150 214.2
[M+Na-2H]- 479.13232 208.8
[M]+ 458.15710 206.2
[M]- 458.15820 206.2
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