CID 9953206

Schembl6089793

Structural Information

Molecular Formula
C22H21N3O3S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=NC3=CC=CC=C3O2)SC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C22H21N3O3S/c1-4-16-20(26)24-22(27)25(12-19-23-17-7-5-6-8-18(17)28-19)21(16)29-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,24,26,27)
InChIKey
MMCYLQANZZHAKM-UHFFFAOYSA-N
Compound name
1-(1,3-benzoxazol-2-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

407.13037 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13765 199.0
[M+Na]+ 430.11959 212.4
[M-H]- 406.12309 207.3
[M+NH4]+ 425.16419 208.0
[M+K]+ 446.09353 205.0
[M+H-H2O]+ 390.12763 189.8
[M+HCOO]- 452.12857 213.6
[M+CH3COO]- 466.14422 209.5
[M+Na-2H]- 428.10504 198.4
[M]+ 407.12982 207.2
[M]- 407.13092 207.2
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