CID 3034493

6297-19-4

Structural Information

Molecular Formula

C₉H₁₃N₃S

SMILES

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

InChI

InChI=1S/C9H13N3S/c1-12(2)11-9(13)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,10,11,13)

InChIKey

IDMWSSMMYXZGQS-UHFFFAOYSA-N

Compound name

1-(dimethylamino)-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 195.08302 Da
Monoisotopic Mass: 1.8
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]+	196.09030	141.9
[M+Na]+	218.07224	147.1
[M-H]-	194.07574	146.7
[M+NH4]+	213.11684	161.3
[M+K]+	234.04618	145.1
[M+H-H2O]+	178.08028	134.6
[M+HCOO]-	240.08122	163.4
[M+CH3COO]-	254.09687	191.9
[M+Na-2H]-	216.05769	146.0
[M]+	195.08247	141.3
[M]-	195.08357	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe