CID 3001068

172255-99-1

Structural Information

Molecular Formula
C22H24N2O2SSe
SMILES
CC1=CC(=CC=C1)[Se]C2=C(C(=O)NC(=S)N2COCC3=CC=CC=C3)C(C)C
InChI
InChI=1S/C22H24N2O2SSe/c1-15(2)19-20(25)23-22(27)24(14-26-13-17-9-5-4-6-10-17)21(19)28-18-11-7-8-16(3)12-18/h4-12,15H,13-14H2,1-3H3,(H,23,25,27)
InChIKey
WBONQWMAQJWKPB-UHFFFAOYSA-N
Compound name
6-(3-methylphenyl)selanyl-1-(phenylmethoxymethyl)-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

460.07236 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.07964 206.6
[M+Na]+ 483.06158 214.4
[M-H]- 459.06508 212.0
[M+NH4]+ 478.10618 214.5
[M+K]+ 499.03552 205.8
[M+H-H2O]+ 443.06962 195.7
[M+HCOO]- 505.07056 219.0
[M+CH3COO]- 519.08621 222.8
[M+Na-2H]- 481.04703 203.6
[M]+ 460.07181 210.0
[M]- 460.07291 210.0
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