CID 29216

Methabenzthiazuron

Structural Information

Molecular Formula

C₁₀H₁₁N₃OS

SMILES

CNC(=O)N(C)C1=NC2=CC=CC=C2S1

InChI

InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)

InChIKey

RRVIAQKBTUQODI-UHFFFAOYSA-N

Compound name

1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 34
References: 21604
Patents: 221.06229 Da
Monoisotopic Mass: 1.9
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]+	222.06957	145.9
[M+Na]+	244.05151	156.9
[M+NH4]+	239.09611	154.7
[M+K]+	260.02545	151.1
[M-H]-	220.05501	148.9
[M+Na-2H]-	242.03696	152.2
[M]+	221.06174	148.6
[M]-	221.06284	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe