CID 453710

4'-clhept

Structural Information

Molecular Formula
C14H15ClN2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H15ClN2O4S/c1-9-12(19)16-14(20)17(8-21-7-6-18)13(9)22-11-4-2-10(15)3-5-11/h2-5,18H,6-8H2,1H3,(H,16,19,20)
InChIKey
ONTQHBVQFIZIOI-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

342.0441 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.05138 171.3
[M+Na]+ 365.03332 182.1
[M-H]- 341.03682 173.8
[M+NH4]+ 360.07792 182.7
[M+K]+ 381.00726 174.9
[M+H-H2O]+ 325.04136 164.1
[M+HCOO]- 387.04230 181.5
[M+CH3COO]- 401.05795 202.7
[M+Na-2H]- 363.01877 171.9
[M]+ 342.04355 178.0
[M]- 342.04465 178.0
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.