CID 2759282

1-hexyl-3-phenyl-2-thiourea

Structural Information

Molecular Formula

C₁₃H₂₀N₂S

SMILES

CCCCCCNC(=S)NC1=CC=CC=C1

InChI

InChI=1S/C13H20N2S/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)

InChIKey

WSHZXAKBZYJLTH-UHFFFAOYSA-N

Compound name

1-hexyl-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 236.13472 Da
Monoisotopic Mass: 3.4
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]+	237.14200	155.9
[M+Na]+	259.12394	165.5
[M+NH4]+	254.16854	164.3
[M+K]+	275.09788	156.1
[M-H]-	235.12744	159.3
[M+Na-2H]-	257.10939	161.8
[M]+	236.13417	158.5
[M]-	236.13527	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe