CID 3032425

Tributylthiourea

Structural Information

Molecular Formula

C₁₃H₂₈N₂S

SMILES

CCCCNC(=S)N(CCCC)CCCC

InChI

InChI=1S/C13H28N2S/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H,14,16)

InChIKey

UDYXMTORTDACTG-UHFFFAOYSA-N

Compound name

1,1,3-tributylthiourea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 2662
Patents: 244.19733 Da
Monoisotopic Mass: 3.7
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]+	245.20461	163.5
[M+Na]+	267.18655	166.4
[M-H]-	243.19005	164.0
[M+NH4]+	262.23115	181.7
[M+K]+	283.16049	164.2
[M+H-H2O]+	227.19459	156.3
[M+HCOO]-	289.19553	181.0
[M+CH3COO]-	303.21118	203.8
[M+Na-2H]-	265.17200	162.2
[M]+	244.19678	167.5
[M]-	244.19788	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe