CID 15959155

Chembl207678

Structural Information

Molecular Formula
C19H20N2OS
SMILES
CSC1=CC=C(C=C1)CC2(C3=CC=CC=C3C4=NCCCN42)O
InChI
InChI=1S/C19H20N2OS/c1-23-15-9-7-14(8-10-15)13-19(22)17-6-3-2-5-16(17)18-20-11-4-12-21(18)19/h2-3,5-10,22H,4,11-13H2,1H3
InChIKey
DDXKOYBGLFFHEW-UHFFFAOYSA-N
Compound name
6-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

324.12964 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13692 175.1
[M+Na]+ 347.11886 184.2
[M-H]- 323.12236 179.6
[M+NH4]+ 342.16346 192.6
[M+K]+ 363.09280 177.5
[M+H-H2O]+ 307.12690 167.1
[M+HCOO]- 369.12784 186.8
[M+CH3COO]- 383.14349 185.4
[M+Na-2H]- 345.10431 178.0
[M]+ 324.12909 176.3
[M]- 324.13019 176.3
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.