CID 15957816

Schembl6086306

Structural Information

Molecular Formula
C23H23N3O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=NC4=CC=CC=C4O3)C(C)C)C
InChI
InChI=1S/C23H23N3O3S/c1-13(2)20-21(27)25-23(28)26(12-19-24-17-7-5-6-8-18(17)29-19)22(20)30-16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3,(H,25,27,28)
InChIKey
GGMKBMJNRZQZED-UHFFFAOYSA-N
Compound name
1-(1,3-benzoxazol-2-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

421.14603 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.153306 202.9
[M+Na]+ 444.135248 215.3
[M-H]- 420.138754 211.1
[M+NH4]+ 439.179853 211.2
[M+K]+ 460.109188 208.4
[M+H-H2O]+ 404.143290 193.7
[M+HCOO]- 466.144231 216.1
[M+CH3COO]- 480.159881 212.8
[M+Na-2H]- 442.120696 200.9
[M]+ 421.14548142 210.9
[M]- 421.14657858 210.9
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

patents stripe