CID 3075767

Thieno(2,3-d)pyrimidine-2,4(1h,3h)-dione, 3-cyclohexyl-5,6-dimethyl-1-(phenylmethyl)-

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₂S

SMILES

CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)C4CCCCC4)C

InChI

InChI=1S/C21H24N2O2S/c1-14-15(2)26-20-18(14)19(24)23(17-11-7-4-8-12-17)21(25)22(20)13-16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-13H2,1-2H3

InChIKey

JMQDTKPOGSVYCB-UHFFFAOYSA-N

Compound name

1-benzyl-3-cyclohexyl-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 368.15585 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	369.163126	188.0
[M+Na]+	391.145068	198.4
[M-H]-	367.148574	196.8
[M+NH4]+	386.189673	201.6
[M+K]+	407.119008	191.3
[M+H-H2O]+	351.153110	179.1
[M+HCOO]-	413.154051	202.3
[M+CH3COO]-	427.169701	198.6
[M+Na-2H]-	389.130516	186.0
[M]+	368.15530142	190.9
[M]-	368.15639858	190.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.