CID 708448

1-benzoyl-3-(3,4-dimethoxyphenethyl)-2-thiourea

Structural Information

Molecular Formula
C18H20N2O3S
SMILES
COC1=C(C=C(C=C1)CCNC(=S)NC(=O)C2=CC=CC=C2)OC
InChI
InChI=1S/C18H20N2O3S/c1-22-15-9-8-13(12-16(15)23-2)10-11-19-18(24)20-17(21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H2,19,20,21,24)
InChIKey
HBOMOQRMLGFXNB-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

344.11948 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.126756 181.0
[M+Na]+ 367.108698 185.8
[M-H]- 343.112204 187.2
[M+NH4]+ 362.153303 193.9
[M+K]+ 383.082638 181.4
[M+H-H2O]+ 327.116740 172.2
[M+HCOO]- 389.117681 199.7
[M+CH3COO]- 403.133331 214.2
[M+Na-2H]- 365.094146 181.7
[M]+ 344.11893142 184.3
[M]- 344.12002858 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe