CID 3001067

172255-98-0

Structural Information

Molecular Formula
C21H22N2O2SSe
SMILES
CC(C)C1=C(N(C(=S)NC1=O)COCC2=CC=CC=C2)[Se]C3=CC=CC=C3
InChI
InChI=1S/C21H22N2O2SSe/c1-15(2)18-19(24)22-21(26)23(14-25-13-16-9-5-3-6-10-16)20(18)27-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,24,26)
InChIKey
ZELMSKHZESQYTQ-UHFFFAOYSA-N
Compound name
1-(phenylmethoxymethyl)-6-phenylselanyl-5-propan-2-yl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

446.05673 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06401 202.3
[M+Na]+ 469.04595 209.7
[M-H]- 445.04945 207.5
[M+NH4]+ 464.09055 210.5
[M+K]+ 485.01989 201.2
[M+H-H2O]+ 429.05399 191.4
[M+HCOO]- 491.05493 215.1
[M+CH3COO]- 505.07058 218.6
[M+Na-2H]- 467.03140 200.4
[M]+ 446.05618 205.0
[M]- 446.05728 205.0
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