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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08843 184.8
[M+Na]+ 395.07037 200.5
[M+NH4]+ 390.11497 193.1
[M+K]+ 411.04431 189.2
[M-H]- 371.07387 190.5
[M+Na-2H]- 393.05582 193.5
[M]+ 372.08060 189.5
[M]- 372.08170 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.