CID 731455

5-(4-methylphenyl)-3h,4h-thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C13H10N2OS
SMILES
CC1=CC=C(C=C1)C2=CSC3=C2C(=O)NC=N3
InChI
InChI=1S/C13H10N2OS/c1-8-2-4-9(5-3-8)10-6-17-13-11(10)12(16)14-7-15-13/h2-7H,1H3,(H,14,15,16)
InChIKey
JYFIHIWXQSVJIL-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

12
Patents

242.05139 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.05867 150.3
[M+Na]+ 265.04061 163.3
[M-H]- 241.04411 155.7
[M+NH4]+ 260.08521 168.7
[M+K]+ 281.01455 156.8
[M+H-H2O]+ 225.04865 143.6
[M+HCOO]- 287.04959 168.6
[M+CH3COO]- 301.06524 163.9
[M+Na-2H]- 263.02606 154.6
[M]+ 242.05084 153.8
[M]- 242.05194 153.8
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

patents stripe