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

4
Patents

296.09833 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.105606 169.4
[M+Na]+ 319.087548 173.8
[M-H]- 295.091054 175.2
[M+NH4]+ 314.132153 184.0
[M+K]+ 335.061488 167.7
[M+H-H2O]+ 279.095590 161.1
[M+HCOO]- 341.096531 188.3
[M+CH3COO]- 355.112181 203.2
[M+Na-2H]- 317.072996 171.7
[M]+ 296.09778142 168.0
[M]- 296.09887858 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