CID 64993

1-(2-hydroxyethyloxymethyl)-6-phenyl thiothymine

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
InChIKey
HDMHBHNRWDNNCD-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

102
References

2179
Patents

308.08307 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 167.3
[M+Na]+ 331.07229 176.8
[M-H]- 307.07579 169.4
[M+NH4]+ 326.11689 178.9
[M+K]+ 347.04623 170.7
[M+H-H2O]+ 291.08033 159.1
[M+HCOO]- 353.08127 182.1
[M+CH3COO]- 367.09692 197.8
[M+Na-2H]- 329.05774 168.8
[M]+ 308.08252 171.6
[M]- 308.08362 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe