CID 915231

Pseudourea, 2-((3,4-dihydro-4-oxo-3-phenylquinazolin-2-yl)methyl)-2-thio-, monohydrobromide

Structural Information

Molecular Formula
C16H14N4OS
SMILES
C1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CSC(=N)N
InChI
InChI=1S/C16H14N4OS/c17-16(18)22-10-14-19-13-9-5-4-8-12(13)15(21)20(14)11-6-2-1-3-7-11/h1-9H,10H2,(H3,17,18)
InChIKey
SNUNBQVCXWBALX-UHFFFAOYSA-N
Compound name
(4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

310.08884 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 168.7
[M+Na]+ 333.07806 177.6
[M-H]- 309.08156 173.5
[M+NH4]+ 328.12266 181.5
[M+K]+ 349.05200 170.4
[M+H-H2O]+ 293.08610 159.8
[M+HCOO]- 355.08704 185.5
[M+CH3COO]- 369.10269 179.1
[M+Na-2H]- 331.06351 173.6
[M]+ 310.08829 168.7
[M]- 310.08939 168.7
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.