CID 389844

Nsc686476

Structural Information

Molecular Formula
C19H18N2OS
SMILES
C1C2=C(NCN1CCC3=CC=CC=C3)SC4=CC=CC=C4C2=O
InChI
InChI=1S/C19H18N2OS/c22-18-15-8-4-5-9-17(15)23-19-16(18)12-21(13-20-19)11-10-14-6-2-1-3-7-14/h1-9,20H,10-13H2
InChIKey
XYDKCXQTDWLPCO-UHFFFAOYSA-N
Compound name
3-(2-phenylethyl)-2,4-dihydro-1H-thiochromeno[2,3-d]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.11398 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12126 171.8
[M+Na]+ 345.10320 179.9
[M-H]- 321.10670 175.5
[M+NH4]+ 340.14780 185.0
[M+K]+ 361.07714 171.9
[M+H-H2O]+ 305.11124 162.7
[M+HCOO]- 367.11218 182.6
[M+CH3COO]- 381.12783 181.2
[M+Na-2H]- 343.08865 176.7
[M]+ 322.11343 170.6
[M]- 322.11453 170.6
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.