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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16313 188.0
[M+Na]+ 391.14507 198.4
[M-H]- 367.14857 196.8
[M+NH4]+ 386.18967 201.6
[M+K]+ 407.11901 191.3
[M+H-H2O]+ 351.15311 179.1
[M+HCOO]- 413.15405 202.3
[M+CH3COO]- 427.16970 198.6
[M+Na-2H]- 389.13052 186.0
[M]+ 368.15530 190.9
[M]- 368.15640 190.9
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.