CID 3042815

60560-51-2

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]+	224.121596	151.7
[M+Na]+	246.103538	157.4
[M-H]-	222.107044	153.8
[M+NH4]+	241.148143	168.8
[M+K]+	262.077478	153.9
[M+H-H2O]+	206.111580	144.6
[M+HCOO]-	268.112521	168.6
[M+CH3COO]-	282.128171	191.8
[M+Na-2H]-	244.088986	155.9
[M]+	223.11377142	151.3
[M]-	223.11486858	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe