CID 3002019

4-(.alpha.-pyridyl)-4'-sec-butoxy thiocarbanilide

Structural Information

Molecular Formula
C22H23N3OS
SMILES
CCC(C)OC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C3=CC=CC=N3
InChI
InChI=1S/C22H23N3OS/c1-3-16(2)26-20-13-11-19(12-14-20)25-22(27)24-18-9-7-17(8-10-18)21-6-4-5-15-23-21/h4-16H,3H2,1-2H3,(H2,24,25,27)
InChIKey
OAQQPLGMVOSWBN-UHFFFAOYSA-N
Compound name
1-(4-butan-2-yloxyphenyl)-3-(4-pyridin-2-ylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.1562 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16348 189.9
[M+Na]+ 400.14542 194.5
[M-H]- 376.14892 197.6
[M+NH4]+ 395.19002 199.8
[M+K]+ 416.11936 187.8
[M+H-H2O]+ 360.15346 179.5
[M+HCOO]- 422.15440 206.9
[M+CH3COO]- 436.17005 221.8
[M+Na-2H]- 398.13087 191.6
[M]+ 377.15565 190.5
[M]- 377.15675 190.5
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.