CID 786679

1-benzyl-3-cinnamoyl-2-thiourea

Structural Information

Molecular Formula
C17H16N2OS
SMILES
C1=CC=C(C=C1)CNC(=S)NC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C17H16N2OS/c20-16(12-11-14-7-3-1-4-8-14)19-17(21)18-13-15-9-5-2-6-10-15/h1-12H,13H2,(H2,18,19,20,21)/b12-11+
InChIKey
NGODYGDCMXDGFI-VAWYXSNFSA-N
Compound name
(E)-N-(benzylcarbamothioyl)-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

296.09833 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 169.4
[M+Na]+ 319.08755 173.8
[M-H]- 295.09105 175.2
[M+NH4]+ 314.13215 184.0
[M+K]+ 335.06149 167.7
[M+H-H2O]+ 279.09559 161.1
[M+HCOO]- 341.09653 188.3
[M+CH3COO]- 355.11218 203.2
[M+Na-2H]- 317.07300 171.7
[M]+ 296.09778 168.0
[M]- 296.09888 168.0
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