CID 3046545

S-(3-(2-chlorophenyl)-4(3h)-oxoquinazolin-2-ylmethyl)-n,n'-dimethylthiouronium bromide

Structural Information

Molecular Formula

C₁₈H₁₇ClN₄OS

SMILES

CNC(=NC)SCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl

InChI

InChI=1S/C18H17ClN4OS/c1-20-18(21-2)25-11-16-22-14-9-5-3-7-12(14)17(24)23(16)15-10-6-4-8-13(15)19/h3-10H,11H2,1-2H3,(H,20,21)

InChIKey

VKANLEMEGPRVKP-UHFFFAOYSA-N

Compound name

[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methyl N,N'-dimethylcarbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 372.08115 Da
Monoisotopic Mass: 3.5
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]+	373.088426	184.7
[M+Na]+	395.070368	194.6
[M-H]-	371.073874	191.2
[M+NH4]+	390.114973	197.2
[M+K]+	411.044308	187.1
[M+H-H2O]+	355.078410	175.7
[M+HCOO]-	417.079351	198.2
[M+CH3COO]-	431.095001	195.0
[M+Na-2H]-	393.055816	188.6
[M]+	372.08060142	190.5
[M]-	372.08169858	190.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.