CID 3001069

172256-00-7

Structural Information

Molecular Formula
C23H26N2O2SSe
SMILES
CC1=CC(=CC(=C1)[Se]C2=C(C(=O)NC(=S)N2COCC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C23H26N2O2SSe/c1-15(2)20-21(26)24-23(28)25(14-27-13-18-8-6-5-7-9-18)22(20)29-19-11-16(3)10-17(4)12-19/h5-12,15H,13-14H2,1-4H3,(H,24,26,28)
InChIKey
OHNSWWDLDFEMID-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)selanyl-1-(phenylmethoxymethyl)-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

474.088 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.09528 210.8
[M+Na]+ 497.07722 218.9
[M-H]- 473.08072 216.4
[M+NH4]+ 492.12182 218.4
[M+K]+ 513.05116 210.2
[M+H-H2O]+ 457.08526 199.9
[M+HCOO]- 519.08620 222.8
[M+CH3COO]- 533.10185 226.9
[M+Na-2H]- 495.06267 206.6
[M]+ 474.08745 215.0
[M]- 474.08855 215.0
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