CID 3002029

4-(.gamma.-pyridylmethyl)-4'-butoxy thiocarbanilide

Structural Information

Molecular Formula
C23H25N3OS
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)CC3=CC=NC=C3
InChI
InChI=1S/C23H25N3OS/c1-2-3-16-27-22-10-8-21(9-11-22)26-23(28)25-20-6-4-18(5-7-20)17-19-12-14-24-15-13-19/h4-15H,2-3,16-17H2,1H3,(H2,25,26,28)
InChIKey
CSSPUSIXXNJODI-UHFFFAOYSA-N
Compound name
1-(4-butoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.17184 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17912 193.6
[M+Na]+ 414.16106 198.1
[M-H]- 390.16456 201.0
[M+NH4]+ 409.20566 203.0
[M+K]+ 430.13500 190.6
[M+H-H2O]+ 374.16910 182.9
[M+HCOO]- 436.17004 211.3
[M+CH3COO]- 450.18569 223.8
[M+Na-2H]- 412.14651 195.8
[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

No patent data available for this compound.