CID 3001066

172255-97-9

Structural Information

Molecular Formula
C16H18F2N2O2SSe
SMILES
CCOCN1C(=C(C(=O)NC1=S)C(C)C)[Se]C2=CC(=CC(=C2)F)F
InChI
InChI=1S/C16H18F2N2O2SSe/c1-4-22-8-20-15(13(9(2)3)14(21)19-16(20)23)24-12-6-10(17)5-11(18)7-12/h5-7,9H,4,8H2,1-3H3,(H,19,21,23)
InChIKey
BFNGGSQJRFUGKF-UHFFFAOYSA-N
Compound name
6-(3,5-difluorophenyl)selanyl-1-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

420.02222 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02950 190.0
[M+Na]+ 443.01144 199.9
[M-H]- 419.01494 190.4
[M+NH4]+ 438.05604 200.3
[M+K]+ 458.98538 192.2
[M+H-H2O]+ 403.01948 179.2
[M+HCOO]- 465.02042 200.8
[M+CH3COO]- 479.03607 215.7
[M+Na-2H]- 440.99689 185.4
[M]+ 420.02167 192.5
[M]- 420.02277 192.5
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