CID 3003278

4-cyano-n-[(4-sec-butoxyphenyl)carbamothioyl]benzamide

Structural Information

Molecular Formula
C19H19N3O2S
SMILES
CCC(C)OC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H19N3O2S/c1-3-13(2)24-17-10-8-16(9-11-17)21-19(25)22-18(23)15-6-4-14(12-20)5-7-15/h4-11,13H,3H2,1-2H3,(H2,21,22,23,25)
InChIKey
LBKMTAGQLZCQND-UHFFFAOYSA-N
Compound name
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-cyanobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1198 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12708 194.5
[M+Na]+ 376.10902 201.2
[M-H]- 352.11252 199.6
[M+NH4]+ 371.15362 205.5
[M+K]+ 392.08296 195.8
[M+H-H2O]+ 336.11706 179.6
[M+HCOO]- 398.11800 208.0
[M+CH3COO]- 412.13365 225.6
[M+Na-2H]- 374.09447 192.6
[M]+ 353.11925 190.5
[M]- 353.12035 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.