CID 2801208

21071-28-3

Structural Information

Molecular Formula

C₁₃H₂₈N₂S

SMILES

CCCCCCNC(=S)NCCCCCC

InChI

InChI=1S/C13H28N2S/c1-3-5-7-9-11-14-13(16)15-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,15,16)

InChIKey

CYYJFWJNIQDCLT-UHFFFAOYSA-N

Compound name

1,3-dihexylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 244.19733 Da
Monoisotopic Mass: 4.9
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	162.4
[M+Na]+	267.18655	165.1
[M-H]-	243.19005	161.4
[M+NH4]+	262.23115	179.9
[M+K]+	283.16049	161.5
[M+H-H2O]+	227.19459	155.4
[M+HCOO]-	289.19553	179.4
[M+CH3COO]-	303.21118	200.4
[M+Na-2H]-	265.17200	161.8
[M]+	244.19678	165.1
[M]-	244.19788	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe