CID 54692279

Schembl2895573

Structural Information

Molecular Formula
C21H24FN3O3S
SMILES
C1CCC(CC1)CN2C(=O)C(=C3C(=O)N(CCN3C2=S)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C21H24FN3O3S/c22-16-8-6-15(7-9-16)12-23-10-11-24-17(19(23)27)18(26)20(28)25(21(24)29)13-14-4-2-1-3-5-14/h6-9,14,26H,1-5,10-13H2
InChIKey
XCCMBHNPHZTCHA-UHFFFAOYSA-N
Compound name
7-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-sulfanylidene-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

417.15225 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15953 199.3
[M+Na]+ 440.14147 206.7
[M-H]- 416.14497 202.4
[M+NH4]+ 435.18607 206.2
[M+K]+ 456.11541 198.4
[M+H-H2O]+ 400.14951 187.8
[M+HCOO]- 462.15045 204.6
[M+CH3COO]- 476.16610 205.8
[M+Na-2H]- 438.12692 196.1
[M]+ 417.15170 195.7
[M]- 417.15280 195.7
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.