CID 3078210

Brn 5982449

Structural Information

Molecular Formula
C19H15N3OS
SMILES
C1=CC=C(C=C1)CC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2N
InChI
InChI=1S/C19H15N3OS/c20-22-16(11-13-7-3-1-4-8-13)21-18-17(19(22)23)15(12-24-18)14-9-5-2-6-10-14/h1-10,12H,11,20H2
InChIKey
LOZJWPIFPRGRAA-UHFFFAOYSA-N
Compound name
3-amino-2-benzyl-5-phenylthieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0936 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10088 176.3
[M+Na]+ 356.08282 188.3
[M-H]- 332.08632 185.4
[M+NH4]+ 351.12742 190.6
[M+K]+ 372.05676 180.3
[M+H-H2O]+ 316.09086 167.4
[M+HCOO]- 378.09180 195.7
[M+CH3COO]- 392.10745 188.2
[M+Na-2H]- 354.06827 179.5
[M]+ 333.09305 179.7
[M]- 333.09415 179.7
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.