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 184.7
[M+Na]+ 395.07037 194.6
[M-H]- 371.07387 191.2
[M+NH4]+ 390.11497 197.2
[M+K]+ 411.04431 187.1
[M+H-H2O]+ 355.07841 175.7
[M+HCOO]- 417.07935 198.2
[M+CH3COO]- 431.09500 195.0
[M+Na-2H]- 393.05582 188.6
[M]+ 372.08060 190.5
[M]- 372.08170 190.5
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.