CID 3001059

172255-81-1

Structural Information

Molecular Formula
C17H22N2O3SSe
SMILES
CC1=CC(=CC=C1)[Se]C2=C(C(=O)NC(=S)N2COCCO)C(C)C
InChI
InChI=1S/C17H22N2O3SSe/c1-11(2)14-15(21)18-17(23)19(10-22-8-7-20)16(14)24-13-6-4-5-12(3)9-13/h4-6,9,11,20H,7-8,10H2,1-3H3,(H,18,21,23)
InChIKey
GPWKGTJUZAMITB-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-(3-methylphenyl)selanyl-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

414.05164 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.05892 192.9
[M+Na]+ 437.04086 200.7
[M-H]- 413.04436 194.1
[M+NH4]+ 432.08546 202.4
[M+K]+ 453.01480 193.5
[M+H-H2O]+ 397.04890 183.8
[M+HCOO]- 459.04984 204.2
[M+CH3COO]- 473.06549 211.9
[M+Na-2H]- 435.02631 189.4
[M]+ 414.05109 196.9
[M]- 414.05219 196.9
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