CID 3346207

2-(1-chloroethyl)-5-phenylthieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C14H11ClN2OS
SMILES
CC(C1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1)Cl
InChI
InChI=1S/C14H11ClN2OS/c1-8(15)12-16-13(18)11-10(7-19-14(11)17-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17,18)
InChIKey
VCGWPHZYGGJSIR-UHFFFAOYSA-N
Compound name
2-(1-chloroethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 160.9
[M+Na]+ 313.01730 173.6
[M-H]- 289.02080 166.1
[M+NH4]+ 308.06190 178.1
[M+K]+ 328.99124 166.1
[M+H-H2O]+ 273.02534 154.6
[M+HCOO]- 335.02628 173.1
[M+CH3COO]- 349.04193 173.5
[M+Na-2H]- 311.00275 163.3
[M]+ 290.02753 166.1
[M]- 290.02863 166.1
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.