CID 454309

1-[(1-benzyloxy-3-fluoro-2-propoxy)methyl]-6-(thiophenyl)thymine, (r,s)-

Structural Information

Molecular Formula
C22H23FN2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COC(COCC2=CC=CC=C2)CF)SC3=CC=CC=C3
InChI
InChI=1S/C22H23FN2O4S/c1-16-20(26)24-22(27)25(21(16)30-19-10-6-3-7-11-19)15-29-18(12-23)14-28-13-17-8-4-2-5-9-17/h2-11,18H,12-15H2,1H3,(H,24,26,27)
InChIKey
YBGMGEBYNBGUND-UHFFFAOYSA-N
Compound name
1-[(1-fluoro-3-phenylmethoxypropan-2-yl)oxymethyl]-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.13626 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14354 199.8
[M+Na]+ 453.12548 207.0
[M-H]- 429.12898 204.0
[M+NH4]+ 448.17008 206.2
[M+K]+ 469.09942 199.8
[M+H-H2O]+ 413.13352 188.0
[M+HCOO]- 475.13446 212.6
[M+CH3COO]- 489.15011 223.2
[M+Na-2H]- 451.11093 198.9
[M]+ 430.13571 204.2
[M]- 430.13681 204.2
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.