CID 15954878

N-(4-{3-[chloro-4-(octahydro-quinolin-1-yl)-phenyl]-thioureido}-phenyl)-acetamide

Structural Information

Molecular Formula
C24H27ClN4OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=C(C=C(C=C2)N3CCCC4C3=CCCC4)Cl
InChI
InChI=1S/C24H27ClN4OS/c1-16(30)26-18-8-10-19(11-9-18)27-24(31)28-22-13-12-20(15-21(22)25)29-14-4-6-17-5-2-3-7-23(17)29/h7-13,15,17H,2-6,14H2,1H3,(H,26,30)(H2,27,28,31)
InChIKey
GQQPAVHBMHOUII-UHFFFAOYSA-N
Compound name
N-[4-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chlorophenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.15942 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.16670 203.8
[M+Na]+ 477.14864 206.6
[M-H]- 453.15214 210.8
[M+NH4]+ 472.19324 212.2
[M+K]+ 493.12258 198.7
[M+H-H2O]+ 437.15668 194.5
[M+HCOO]- 499.15762 211.0
[M+CH3COO]- 513.17327 209.9
[M+Na-2H]- 475.13409 203.8
[M]+ 454.15887 200.6
[M]- 454.15997 200.6
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.