CID 6509755

Nsc668304

Structural Information

Molecular Formula

C₁₅H₁₆N₄S

SMILES

CCNC(=S)N/N=C(\C1=CC=CC=C1)/C2=CC=CC=N2

InChI

InChI=1S/C15H16N4S/c1-2-16-15(20)19-18-14(12-8-4-3-5-9-12)13-10-6-7-11-17-13/h3-11H,2H2,1H3,(H2,16,19,20)/b18-14+

InChIKey

ZKCWDEAIMIMCAK-NBVRZTHBSA-N

Compound name

1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 284.10956 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	285.11684	164.4
[M+Na]+	307.09878	169.1
[M-H]-	283.10228	170.5
[M+NH4]+	302.14338	178.6
[M+K]+	323.07272	164.0
[M+H-H2O]+	267.10682	155.0
[M+HCOO]-	329.10776	184.8
[M+CH3COO]-	343.12341	206.7
[M+Na-2H]-	305.08423	169.0
[M]+	284.10901	163.3
[M]-	284.11011	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe