CID 709274

N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide

Structural Information

Molecular Formula
C15H17N3OS
SMILES
CC1=CC(=NC(=N1)SCC(=O)NCC2=CC=CC=C2)C
InChI
InChI=1S/C15H17N3OS/c1-11-8-12(2)18-15(17-11)20-10-14(19)16-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,16,19)
InChIKey
PBMFOOJCZLNUQC-UHFFFAOYSA-N
Compound name
N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.10922 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.116496 165.6
[M+Na]+ 310.098438 173.2
[M-H]- 286.101944 169.7
[M+NH4]+ 305.143043 178.9
[M+K]+ 326.072378 167.8
[M+H-H2O]+ 270.106480 156.5
[M+HCOO]- 332.107421 182.3
[M+CH3COO]- 346.123071 202.5
[M+Na-2H]- 308.083886 168.2
[M]+ 287.10867142 168.2
[M]- 287.10976858 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.