CID 453104

132774-41-5

Structural Information

Molecular Formula
C14H15ClN2O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCCCl)SC2=CC=CC=C2
InChI
InChI=1S/C14H15ClN2O3S/c1-10-12(18)16-14(19)17(9-20-8-7-15)13(10)21-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,18,19)
InChIKey
HITMYBFSWYFIHA-UHFFFAOYSA-N
Compound name
1-(2-chloroethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.0492 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.05648 168.5
[M+Na]+ 349.03842 179.2
[M-H]- 325.04192 171.9
[M+NH4]+ 344.08302 181.1
[M+K]+ 365.01236 172.1
[M+H-H2O]+ 309.04646 160.9
[M+HCOO]- 371.04740 179.9
[M+CH3COO]- 385.06305 201.6
[M+Na-2H]- 347.02387 170.0
[M]+ 326.04865 175.1
[M]- 326.04975 175.1
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.