CID 15957804

Schembl6088008

Structural Information

Molecular Formula
C25H25N3O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=NC4=CC=CC=C4C=C3)C(C)C)C
InChI
InChI=1S/C25H25N3O2S/c1-15(2)22-23(29)27-25(30)28(24(22)31-20-12-16(3)11-17(4)13-20)14-19-10-9-18-7-5-6-8-21(18)26-19/h5-13,15H,14H2,1-4H3,(H,27,29,30)
InChIKey
QWNZJCZPFLAKQQ-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1-(quinolin-2-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

431.16675 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.17403 206.3
[M+Na]+ 454.15597 216.5
[M-H]- 430.15947 212.2
[M+NH4]+ 449.20057 213.1
[M+K]+ 470.12991 207.3
[M+H-H2O]+ 414.16401 195.3
[M+HCOO]- 476.16495 216.9
[M+CH3COO]- 490.18060 214.4
[M+Na-2H]- 452.14142 205.3
[M]+ 431.16620 210.4
[M]- 431.16730 210.4
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

patents stripe