CID 453702

3'-clhept

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
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

patents stripe