CID 3000348

136632-07-0

Structural Information

Molecular Formula
C14H16N2O3SSe
SMILES
CC1=C(N(C(=S)NC1=O)COCCO)[Se]C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3SSe/c1-10-12(18)15-14(20)16(9-19-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,20)
InChIKey
CTPZRKVTHVQESD-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylselanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

372.0047 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.01198 180.3
[M+Na]+ 394.99392 189.1
[M-H]- 370.99742 181.7
[M+NH4]+ 390.03852 191.4
[M+K]+ 410.96786 181.9
[M+H-H2O]+ 355.00196 171.4
[M+HCOO]- 417.00290 193.8
[M+CH3COO]- 431.01855 200.8
[M+Na-2H]- 392.97937 180.0
[M]+ 372.00415 183.5
[M]- 372.00525 183.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe