CID 3001060

172255-90-2

Structural Information

Molecular Formula
C16H20N2O2SSe
SMILES
CCC1=C(N(C(=S)NC1=O)COCC)[Se]C2=CC=CC(=C2)C
InChI
InChI=1S/C16H20N2O2SSe/c1-4-13-14(19)17-16(21)18(10-20-5-2)15(13)22-12-8-6-7-11(3)9-12/h6-9H,4-5,10H2,1-3H3,(H,17,19,21)
InChIKey
BNHWGOJUBWTBFM-UHFFFAOYSA-N
Compound name
1-(ethoxymethyl)-5-ethyl-6-(3-methylphenyl)selanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

384.04108 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.04836 185.3
[M+Na]+ 407.03030 194.8
[M-H]- 383.03380 188.2
[M+NH4]+ 402.07490 197.1
[M+K]+ 423.00424 187.4
[M+H-H2O]+ 367.03834 176.2
[M+HCOO]- 429.03928 199.4
[M+CH3COO]- 443.05493 208.2
[M+Na-2H]- 405.01575 183.6
[M]+ 384.04053 190.0
[M]- 384.04163 190.0
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