CID 466680

Chembl298853

Structural Information

Molecular Formula
C17H20ClN3O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCNC(=O)CCCl)SC2=CC=CC=C2
InChI
InChI=1S/C17H20ClN3O4S/c1-12-15(23)20-17(24)21(11-25-10-9-19-14(22)7-8-18)16(12)26-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,22)(H,20,23,24)
InChIKey
UKIFLROMRSLYNQ-UHFFFAOYSA-N
Compound name
3-chloro-N-[2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.0863 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09358 187.4
[M+Na]+ 420.07552 195.5
[M-H]- 396.07902 190.3
[M+NH4]+ 415.12012 196.5
[M+K]+ 436.04946 188.3
[M+H-H2O]+ 380.08356 178.9
[M+HCOO]- 442.08450 198.2
[M+CH3COO]- 456.10015 217.2
[M+Na-2H]- 418.06097 187.4
[M]+ 397.08575 194.4
[M]- 397.08685 194.4
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.