CID 5494341

Nsc671050

Structural Information

Molecular Formula

C₁₃H₁₈N₄S

SMILES

C/C(=N\NC(=S)NC1CCCC1)/C2=CC=CC=N2

InChI

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

InChIKey

VLBWJLNPSKLPBI-MHWRWJLKSA-N

Compound name

1-cyclopentyl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 262.1252 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]+	263.132476	160.3
[M+Na]+	285.114418	163.8
[M-H]-	261.117924	166.2
[M+NH4]+	280.159023	177.2
[M+K]+	301.088358	160.4
[M+H-H2O]+	245.122460	151.6
[M+HCOO]-	307.123401	179.3
[M+CH3COO]-	321.139051	201.3
[M+Na-2H]-	283.099866	161.4
[M]+	262.12465142	156.8
[M]-	262.12574858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe