CID 5883157

Nsc335792

Structural Information

Molecular Formula

C₁₃H₁₈N₄S

SMILES

CCC/C(=N\NC(=S)NCC=C)/C1=CC=CC=N1

InChI

InChI=1S/C13H18N4S/c1-3-7-12(11-8-5-6-10-14-11)16-17-13(18)15-9-4-2/h4-6,8,10H,2-3,7,9H2,1H3,(H2,15,17,18)/b16-12+

InChIKey

CTBRLWIPRVINOD-FOWTUZBSSA-N

Compound name

1-prop-2-enyl-3-[(E)-1-pyridin-2-ylbutylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.1252 Da
Monoisotopic Mass: 2.6
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]+	263.132476	161.6
[M+Na]+	285.114418	165.8
[M-H]-	261.117924	164.4
[M+NH4]+	280.159023	177.0
[M+K]+	301.088358	161.4
[M+H-H2O]+	245.122460	152.9
[M+HCOO]-	307.123401	181.1
[M+CH3COO]-	321.139051	204.2
[M+Na-2H]-	283.099866	164.0
[M]+	262.12465142	161.5
[M]-	262.12574858	161.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.