CID 54686295

Schembl2534113

Structural Information

Molecular Formula
C17H19FN4O3S
SMILES
CSCC1C2=NC(=C(C(=O)N2CCN1)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C17H19FN4O3S/c1-26-9-12-15-21-13(14(23)17(25)22(15)7-6-19-12)16(24)20-8-10-2-4-11(18)5-3-10/h2-5,12,19,23H,6-9H2,1H3,(H,20,24)
InChIKey
WMHUJCIIHPYSBD-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-(methylsulfanylmethyl)-4-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

378.11618 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12346 185.1
[M+Na]+ 401.10540 192.5
[M-H]- 377.10890 184.5
[M+NH4]+ 396.15000 192.9
[M+K]+ 417.07934 185.0
[M+H-H2O]+ 361.11344 175.2
[M+HCOO]- 423.11438 193.1
[M+CH3COO]- 437.13003 215.3
[M+Na-2H]- 399.09085 185.5
[M]+ 378.11563 183.8
[M]- 378.11673 183.8
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

patents stripe