CID 2393069

2-(chloromethyl)-6-methyl-5-phenyl-3h,4h-thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C14H11ClN2OS
SMILES
CC1=C(C2=C(S1)N=C(NC2=O)CCl)C3=CC=CC=C3
InChI
InChI=1S/C14H11ClN2OS/c1-8-11(9-5-3-2-4-6-9)12-13(18)16-10(7-15)17-14(12)19-8/h2-6H,7H2,1H3,(H,16,17,18)
InChIKey
BQSWUMCOPXLJJR-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

290.02808 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.03536 162.5
[M+Na]+ 313.01730 179.7
[M+NH4]+ 308.06190 171.9
[M+K]+ 328.99124 170.4
[M-H]- 289.02080 166.6
[M+Na-2H]- 311.00275 170.7
[M]+ 290.02753 167.1
[M]- 290.02863 167.1
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

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