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

4
Patents

421.14603 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.15331 202.9
[M+Na]+ 444.13525 215.3
[M-H]- 420.13875 211.1
[M+NH4]+ 439.17985 211.2
[M+K]+ 460.10919 208.4
[M+H-H2O]+ 404.14329 193.7
[M+HCOO]- 466.14423 216.1
[M+CH3COO]- 480.15988 212.8
[M+Na-2H]- 442.12070 200.9
[M]+ 421.14548 210.9
[M]- 421.14658 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