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]+ 303.062026 164.3
[M+Na]+ 325.043968 178.5
[M-H]- 301.047474 169.8
[M+NH4]+ 320.088573 181.1
[M+K]+ 341.017908 169.9
[M+H-H2O]+ 285.052010 158.5
[M+HCOO]- 347.052951 176.7
[M+CH3COO]- 361.068601 176.8
[M+Na-2H]- 323.029416 164.5
[M]+ 302.05420142 169.6
[M]- 302.05529858 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.