CID 5927719

Nsc638108

Structural Information

Molecular Formula
C18H18O2Se
SMILES
CCOC(=O)/C(=C/C1=CC=C(C=C1)C)/[Se]C2=CC=CC=C2
InChI
InChI=1S/C18H18O2Se/c1-3-20-18(19)17(21-16-7-5-4-6-8-16)13-15-11-9-14(2)10-12-15/h4-13H,3H2,1-2H3/b17-13-
InChIKey
GTOONFLFYLILLN-LGMDPLHJSA-N
Compound name
ethyl (Z)-3-(4-methylphenyl)-2-phenylselanylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0472 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05448 179.9
[M+Na]+ 369.03642 184.8
[M-H]- 345.03992 185.4
[M+NH4]+ 364.08102 194.8
[M+K]+ 385.01036 180.4
[M+H-H2O]+ 329.04446 171.1
[M+HCOO]- 391.04540 200.7
[M+CH3COO]- 405.06105 203.2
[M+Na-2H]- 367.02187 180.8
[M]+ 346.04665 181.1
[M]- 346.04775 181.1
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

No patent data available for this compound.