CID 3003276

4-cyano-n-[(4-ethoxyphenyl)carbamothioyl]benzamide

Structural Information

Molecular Formula
C17H15N3O2S
SMILES
CCOC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C17H15N3O2S/c1-2-22-15-9-7-14(8-10-15)19-17(23)20-16(21)13-5-3-12(11-18)4-6-13/h3-10H,2H2,1H3,(H2,19,20,21,23)
InChIKey
LPQKWUOOXNGKHR-UHFFFAOYSA-N
Compound name
4-cyano-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0885 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09578 185.8
[M+Na]+ 348.07772 193.6
[M-H]- 324.08122 191.1
[M+NH4]+ 343.12232 197.9
[M+K]+ 364.05166 188.1
[M+H-H2O]+ 308.08576 171.1
[M+HCOO]- 370.08670 200.8
[M+CH3COO]- 384.10235 219.5
[M+Na-2H]- 346.06317 185.7
[M]+ 325.08795 181.7
[M]- 325.08905 181.7
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.