CID 9575389

Chembl440492

Structural Information

Molecular Formula
C17H16N4OS
SMILES
COC1=CC=CC=C1C/C(=N/C(=S)NC2=CC=C(C=C2)C#N)/N
InChI
InChI=1S/C17H16N4OS/c1-22-15-5-3-2-4-13(15)10-16(19)21-17(23)20-14-8-6-12(11-18)7-9-14/h2-9H,10H2,1H3,(H3,19,20,21,23)
InChIKey
HOHWHJPTQQPVJW-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2-methoxyphenyl)ethylidene]-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.1045 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11178 187.0
[M+Na]+ 347.09372 194.5
[M-H]- 323.09722 192.9
[M+NH4]+ 342.13832 199.3
[M+K]+ 363.06766 189.0
[M+H-H2O]+ 307.10176 171.8
[M+HCOO]- 369.10270 203.3
[M+CH3COO]- 383.11835 223.9
[M+Na-2H]- 345.07917 186.7
[M]+ 324.10395 181.7
[M]- 324.10505 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.