CID 9575388

Chembl415070

Structural Information

Molecular Formula
C17H16N4S
SMILES
CC1=CC=CC=C1C/C(=N/C(=S)NC2=CC=C(C=C2)C#N)/N
InChI
InChI=1S/C17H16N4S/c1-12-4-2-3-5-14(12)10-16(19)21-17(22)20-15-8-6-13(11-18)7-9-15/h2-9H,10H2,1H3,(H3,19,20,21,22)
InChIKey
KXCDHMASUPWSQK-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2-methylphenyl)ethylidene]-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.10956 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11684 184.6
[M+Na]+ 331.09878 192.3
[M-H]- 307.10228 190.5
[M+NH4]+ 326.14338 197.5
[M+K]+ 347.07272 186.1
[M+H-H2O]+ 291.10682 169.6
[M+HCOO]- 353.10776 200.6
[M+CH3COO]- 367.12341 222.0
[M+Na-2H]- 329.08423 184.1
[M]+ 308.10901 178.1
[M]- 308.11011 178.1
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

No patent data available for this compound.