CID 454308

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

Structural Information

Molecular Formula
C22H23N5O4S
SMILES
CC1=C(N(C(=O)NC1=O)COC(CN=[N+]=[N-])COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C22H23N5O4S/c1-16-20(28)25-22(29)27(21(16)32-19-10-6-3-7-11-19)15-31-18(12-24-26-23)14-30-13-17-8-4-2-5-9-17/h2-11,18H,12-15H2,1H3,(H,25,28,29)
InChIKey
KLYYTARKDZUGAT-UHFFFAOYSA-N
Compound name
1-[(1-azido-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

453.14706 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.15434 205.7
[M+Na]+ 476.13628 210.1
[M-H]- 452.13978 213.4
[M+NH4]+ 471.18088 210.6
[M+K]+ 492.11022 198.5
[M+H-H2O]+ 436.14432 197.4
[M+HCOO]- 498.14526 225.6
[M+CH3COO]- 512.16091 230.2
[M+Na-2H]- 474.12173 210.7
[M]+ 453.14651 207.6
[M]- 453.14761 207.6
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.