CID 6892730

Nsc671051

Structural Information

Molecular Formula

C₁₄H₁₄N₄S

SMILES

C1=CC=C(C=C1)CNC(=S)N/N=C/C2=CC=CC=N2

InChI

InChI=1S/C14H14N4S/c19-14(16-10-12-6-2-1-3-7-12)18-17-11-13-8-4-5-9-15-13/h1-9,11H,10H2,(H2,16,18,19)/b17-11+

InChIKey

QQVHGUFLVAECFU-GZTJUZNOSA-N

Compound name

1-benzyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5
Patents: 270.0939 Da
Monoisotopic Mass: 2.4
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]+	271.101176	159.1
[M+Na]+	293.083118	164.6
[M-H]-	269.086624	165.3
[M+NH4]+	288.127723	174.0
[M+K]+	309.057058	159.2
[M+H-H2O]+	253.091160	149.9
[M+HCOO]-	315.092101	180.9
[M+CH3COO]-	329.107751	202.9
[M+Na-2H]-	291.068566	165.3
[M]+	270.09335142	158.3
[M]-	270.09444858	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe