CID 3070919

87125-97-1

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
CC1=CC(=NC(=N1)SC(C2=CC=CC=C2)C(=O)O)N3CCOCC3
InChI
InChI=1S/C17H19N3O3S/c1-12-11-14(20-7-9-23-10-8-20)19-17(18-12)24-15(16(21)22)13-5-3-2-4-6-13/h2-6,11,15H,7-10H2,1H3,(H,21,22)
InChIKey
RHRSBTVNCCOGDJ-UHFFFAOYSA-N
Compound name
2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11472 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12200 178.7
[M+Na]+ 368.10394 183.6
[M-H]- 344.10744 182.9
[M+NH4]+ 363.14854 185.5
[M+K]+ 384.07788 179.7
[M+H-H2O]+ 328.11198 168.5
[M+HCOO]- 390.11292 186.8
[M+CH3COO]- 404.12857 186.7
[M+Na-2H]- 366.08939 178.9
[M]+ 345.11417 177.5
[M]- 345.11527 177.5
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.