CID 475078

3-n-(7-bromoheptyl)-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine

Structural Information

Molecular Formula
C21H29BrN2O4S
SMILES
CC1=C(N(C(=O)N(C1=O)CCCCCCCBr)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C21H29BrN2O4S/c1-17-19(26)23(13-9-4-2-3-8-12-22)21(27)24(16-28-15-14-25)20(17)29-18-10-6-5-7-11-18/h5-7,10-11,25H,2-4,8-9,12-16H2,1H3
InChIKey
RSTYYVXNZLSGQW-UHFFFAOYSA-N
Compound name
3-(7-bromoheptyl)-1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.10315 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.11043 194.2
[M+Na]+ 507.09237 204.4
[M-H]- 483.09587 199.1
[M+NH4]+ 502.13697 203.9
[M+K]+ 523.06631 189.7
[M+H-H2O]+ 467.10041 191.0
[M+HCOO]- 529.10135 206.2
[M+CH3COO]- 543.11700 228.9
[M+Na-2H]- 505.07782 194.5
[M]+ 484.10260 221.0
[M]- 484.10370 221.0
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.