CID 686648

21487-27-4

Structural Information

Molecular Formula

C₁₃H₁₃N₃S

SMILES

CC1=CC=CC=C1NC(=S)NC2=CC=CC=N2

InChI

InChI=1S/C13H13N3S/c1-10-6-2-3-7-11(10)15-13(17)16-12-8-4-5-9-14-12/h2-9H,1H3,(H2,14,15,16,17)

InChIKey

NWZAUKPEJKZNCA-UHFFFAOYSA-N

Compound name

1-(2-methylphenyl)-3-pyridin-2-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5
Patents: 243.08302 Da
Monoisotopic Mass: 2.7
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]+	244.09030	153.1
[M+Na]+	266.07224	166.0
[M+NH4]+	261.11684	162.0
[M+K]+	282.04618	156.5
[M-H]-	242.07574	158.6
[M+Na-2H]-	264.05769	162.7
[M]+	243.08247	156.9
[M]-	243.08357	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe