CID 3042815

1-tert-pentyl-3-(3-pyridyl)-2-thiourea

Structural Information

Molecular Formula

C₁₁H₁₇N₃S

SMILES

CC(C)(C)CNC(=S)NC1=CN=CC=C1

InChI

InChI=1S/C11H17N3S/c1-11(2,3)8-13-10(15)14-9-5-4-6-12-7-9/h4-7H,8H2,1-3H3,(H2,13,14,15)

InChIKey

OOMNTCDXCPXWOL-UHFFFAOYSA-N

Compound name

1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 223.11432 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]+	224.12160	152.5
[M+Na]+	246.10354	162.0
[M+NH4]+	241.14814	160.2
[M+K]+	262.07748	154.4
[M-H]-	222.10704	154.5
[M+Na-2H]-	244.08899	158.3
[M]+	223.11377	154.7
[M]-	223.11487	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe