CID 3001065

172255-96-8

Structural Information

Molecular Formula
C18H24N2O2SSe
SMILES
CCOCN1C(=C(C(=O)NC1=S)C(C)C)[Se]C2=CC(=CC(=C2)C)C
InChI
InChI=1S/C18H24N2O2SSe/c1-6-22-10-20-17(15(11(2)3)16(21)19-18(20)23)24-14-8-12(4)7-13(5)9-14/h7-9,11H,6,10H2,1-5H3,(H,19,21,23)
InChIKey
GZVDTUBFWBBAOE-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)selanyl-1-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

412.07236 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.07964 193.1
[M+Na]+ 435.06158 202.2
[M-H]- 411.06508 196.1
[M+NH4]+ 430.10618 204.0
[M+K]+ 451.03552 195.0
[M+H-H2O]+ 395.06962 184.0
[M+HCOO]- 457.07056 205.5
[M+CH3COO]- 471.08621 216.3
[M+Na-2H]- 433.04703 188.8
[M]+ 412.07181 198.4
[M]- 412.07291 198.4
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