CID 3046094

2-((3,4-dihydro-4-oxo-3-o-tolylquinazolin-2-yl)methyl)-2-thiopseudourea monohydrobromide

Structural Information

Molecular Formula
C17H16N4OS
SMILES
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CSC(=N)N
InChI
InChI=1S/C17H16N4OS/c1-11-6-2-5-9-14(11)21-15(10-23-17(18)19)20-13-8-4-3-7-12(13)16(21)22/h2-9H,10H2,1H3,(H3,18,19)
InChIKey
XNUKVUQOPZZYLO-UHFFFAOYSA-N
Compound name
[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

324.1045 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11178 174.0
[M+Na]+ 347.09372 183.2
[M-H]- 323.09722 178.9
[M+NH4]+ 342.13832 186.4
[M+K]+ 363.06766 175.9
[M+H-H2O]+ 307.10176 165.0
[M+HCOO]- 369.10270 190.3
[M+CH3COO]- 383.11835 184.3
[M+Na-2H]- 345.07917 177.6
[M]+ 324.10395 174.7
[M]- 324.10505 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.