CID 3002021

4-(.alpha.-pyridyl)-4'-isoamoxy thiocarbanilide

Structural Information

Molecular Formula
C23H25N3OS
SMILES
CC(C)CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C3=CC=CC=N3
InChI
InChI=1S/C23H25N3OS/c1-17(2)14-16-27-21-12-10-20(11-13-21)26-23(28)25-19-8-6-18(7-9-19)22-5-3-4-15-24-22/h3-13,15,17H,14,16H2,1-2H3,(H2,25,26,28)
InChIKey
CLYJQYYMXVZAHN-UHFFFAOYSA-N
Compound name
1-[4-(3-methylbutoxy)phenyl]-3-(4-pyridin-2-ylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

391.17184 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17912 194.1
[M+Na]+ 414.16106 198.2
[M-H]- 390.16456 201.5
[M+NH4]+ 409.20566 203.4
[M+K]+ 430.13500 191.3
[M+H-H2O]+ 374.16910 183.5
[M+HCOO]- 436.17004 210.8
[M+CH3COO]- 450.18569 224.7
[M+Na-2H]- 412.14651 195.3
[M]+ 391.17129 195.0
[M]- 391.17239 195.0
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