CID 475077

3-n-(6-bromohexyl)-1-[2-hydroxyethoxy)methyl]-6-(phenylthio)thymine

Structural Information

Molecular Formula
C20H27BrN2O4S
SMILES
CC1=C(N(C(=O)N(C1=O)CCCCCCBr)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C20H27BrN2O4S/c1-16-18(25)22(12-8-3-2-7-11-21)20(26)23(15-27-14-13-24)19(16)28-17-9-5-4-6-10-17/h4-6,9-10,24H,2-3,7-8,11-15H2,1H3
InChIKey
ICOMJJLKMMAKCJ-UHFFFAOYSA-N
Compound name
3-(6-bromohexyl)-1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.0875 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.09478 190.0
[M+Na]+ 493.07672 200.7
[M-H]- 469.08022 195.1
[M+NH4]+ 488.12132 200.3
[M+K]+ 509.05066 186.2
[M+H-H2O]+ 453.08476 187.0
[M+HCOO]- 515.08570 202.3
[M+CH3COO]- 529.10135 226.2
[M+Na-2H]- 491.06217 190.8
[M]+ 470.08695 216.6
[M]- 470.08805 216.6
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

No patent data available for this compound.