CID 453706

3'-ohhept

Structural Information

Molecular Formula
C14H16N2O5S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)O
InChI
InChI=1S/C14H16N2O5S/c1-9-12(19)15-14(20)16(8-21-6-5-17)13(9)22-11-4-2-3-10(18)7-11/h2-4,7,17-18H,5-6,8H2,1H3,(H,15,19,20)
InChIKey
UPUZXWXCBFZFMI-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-(3-hydroxyphenyl)sulfanyl-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

324.078 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08528 170.5
[M+Na]+ 347.06722 180.0
[M-H]- 323.07072 171.5
[M+NH4]+ 342.11182 180.8
[M+K]+ 363.04116 173.8
[M+H-H2O]+ 307.07526 162.5
[M+HCOO]- 369.07620 183.8
[M+CH3COO]- 383.09185 199.1
[M+Na-2H]- 345.05267 171.1
[M]+ 324.07745 174.8
[M]- 324.07855 174.8
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.