CID 700118

3-benzyl-5,6-dimethyl-2-sulfanyl-3h,4h-thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C15H14N2OS2
SMILES
CC1=C(SC2=C1C(=O)N(C(=S)N2)CC3=CC=CC=C3)C
InChI
InChI=1S/C15H14N2OS2/c1-9-10(2)20-13-12(9)14(18)17(15(19)16-13)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,19)
InChIKey
GUKGRFQNMDQCTN-UHFFFAOYSA-N
Compound name
3-benzyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.05475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06203 164.3
[M+Na]+ 325.04397 178.5
[M-H]- 301.04747 169.8
[M+NH4]+ 320.08857 181.1
[M+K]+ 341.01791 169.9
[M+H-H2O]+ 285.05201 158.5
[M+HCOO]- 347.05295 176.7
[M+CH3COO]- 361.06860 176.8
[M+Na-2H]- 323.02942 164.5
[M]+ 302.05420 169.6
[M]- 302.05530 169.6
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.