CID 3046105

N,n'-dimethyl-s-(3-(2-fluorophenyl)-4(3h)-oxoquinazolin-2-ylmethyl)thiouronium bromide

Structural Information

Molecular Formula
C18H17FN4OS
SMILES
CNC(=NC)SCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3F
InChI
InChI=1S/C18H17FN4OS/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
TUFQCQFYSADGJA-UHFFFAOYSA-N
Compound name
[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]methyl N,N'-dimethylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.11072 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11800 180.0
[M+Na]+ 379.09994 193.6
[M+NH4]+ 374.14454 187.0
[M+K]+ 395.07388 183.5
[M-H]- 355.10344 183.9
[M+Na-2H]- 377.08539 187.9
[M]+ 356.11017 183.4
[M]- 356.11127 183.4
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.