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

8
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 161.4
[M+Na]+ 313.01730 175.3
[M-H]- 289.02080 166.8
[M+NH4]+ 308.06190 178.9
[M+K]+ 328.99124 167.3
[M+H-H2O]+ 273.02534 155.1
[M+HCOO]- 335.02628 174.6
[M+CH3COO]- 349.04193 174.4
[M+Na-2H]- 311.00275 164.0
[M]+ 290.02753 167.5
[M]- 290.02863 167.5
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.