CID 452071

5-cl-hepu

Structural Information

Molecular Formula
C13H13ClN2O4S
SMILES
C1=CC=C(C=C1)SC2=C(C(=O)NC(=O)N2COCCO)Cl
InChI
InChI=1S/C13H13ClN2O4S/c14-10-11(18)15-13(19)16(8-20-7-6-17)12(10)21-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,18,19)
InChIKey
XVLLTVWETVJGPU-UHFFFAOYSA-N
Compound name
5-chloro-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.02844 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.03572 166.8
[M+Na]+ 351.01766 177.3
[M-H]- 327.02116 169.1
[M+NH4]+ 346.06226 178.5
[M+K]+ 366.99160 170.2
[M+H-H2O]+ 311.02570 159.6
[M+HCOO]- 373.02664 177.4
[M+CH3COO]- 387.04229 198.5
[M+Na-2H]- 349.00311 168.6
[M]+ 328.02789 172.7
[M]- 328.02899 172.7
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.