CID 3001062

172255-94-6

Structural Information

Molecular Formula
C22H24N2O2SSe
SMILES
CCC1=C(N(C(=S)NC1=O)COCC2=CC=CC=C2)[Se]C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H24N2O2SSe/c1-4-19-20(25)23-22(27)24(14-26-13-17-8-6-5-7-9-17)21(19)28-18-11-15(2)10-16(3)12-18/h5-12H,4,13-14H2,1-3H3,(H,23,25,27)
InChIKey
CIPSKTPOYSVXQW-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)selanyl-5-ethyl-1-(phenylmethoxymethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

460.07236 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.07964 207.2
[M+Na]+ 483.06158 216.2
[M-H]- 459.06508 212.9
[M+NH4]+ 478.10618 215.5
[M+K]+ 499.03552 207.0
[M+H-H2O]+ 443.06962 196.2
[M+HCOO]- 505.07056 220.6
[M+CH3COO]- 519.08621 223.2
[M+Na-2H]- 481.04703 204.3
[M]+ 460.07181 211.6
[M]- 460.07291 211.6
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

patents stripe