CID 3001064

183137-76-0

Structural Information

Molecular Formula
C17H22N2O2SSe
SMILES
CCOCN1C(=C(C(=O)NC1=S)C(C)C)[Se]C2=CC=CC(=C2)C
InChI
InChI=1S/C17H22N2O2SSe/c1-5-21-10-19-16(23-13-8-6-7-12(4)9-13)14(11(2)3)15(20)18-17(19)22/h6-9,11H,5,10H2,1-4H3,(H,18,20,22)
InChIKey
BHECYFGJCRWHSD-UHFFFAOYSA-N
Compound name
1-(ethoxymethyl)-6-(3-methylphenyl)selanyl-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

398.05673 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.06401 189.2
[M+Na]+ 421.04595 197.9
[M-H]- 397.04945 192.0
[M+NH4]+ 416.09055 200.4
[M+K]+ 437.01989 190.9
[M+H-H2O]+ 381.05399 180.1
[M+HCOO]- 443.05493 202.0
[M+CH3COO]- 457.07058 212.1
[M+Na-2H]- 419.03140 186.0
[M]+ 398.05618 193.8
[M]- 398.05728 193.8
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