CID 3075765

Thieno(2,3-d)pyrimidine-2,4(1h,3h)-dione, 3-butyl-1-((3-chlorophenyl)methyl)-5,6-dimethyl-

Structural Information

Molecular Formula
C19H21ClN2O2S
SMILES
CCCCN1C(=O)C2=C(N(C1=O)CC3=CC(=CC=C3)Cl)SC(=C2C)C
InChI
InChI=1S/C19H21ClN2O2S/c1-4-5-9-21-17(23)16-12(2)13(3)25-18(16)22(19(21)24)11-14-7-6-8-15(20)10-14/h6-8,10H,4-5,9,11H2,1-3H3
InChIKey
LZINPFKMVJPXLK-UHFFFAOYSA-N
Compound name
3-butyl-1-[(3-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.10123 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10851 187.2
[M+Na]+ 399.09045 201.5
[M-H]- 375.09395 194.1
[M+NH4]+ 394.13505 202.5
[M+K]+ 415.06439 193.5
[M+H-H2O]+ 359.09849 180.1
[M+HCOO]- 421.09943 200.3
[M+CH3COO]- 435.11508 217.5
[M+Na-2H]- 397.07590 185.5
[M]+ 376.10068 198.6
[M]- 376.10178 198.6
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.