CID 371752

Nsc646195

Structural Information

Molecular Formula
C21H30O4Se
SMILES
CCC(C(OCC)OC1=C(CCCC1)C(=O)OCC)[Se]C2=CC=CC=C2
InChI
InChI=1S/C21H30O4Se/c1-4-19(26-16-12-8-7-9-13-16)21(24-6-3)25-18-15-11-10-14-17(18)20(22)23-5-2/h7-9,12-13,19,21H,4-6,10-11,14-15H2,1-3H3
InChIKey
HUESDWACWGOPAJ-UHFFFAOYSA-N
Compound name
ethyl 2-(1-ethoxy-2-phenylselanylbutoxy)cyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.13092 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.13820 203.3
[M+Na]+ 449.12014 203.9
[M-H]- 425.12364 207.3
[M+NH4]+ 444.16474 214.4
[M+K]+ 465.09408 201.6
[M+H-H2O]+ 409.12818 193.6
[M+HCOO]- 471.12912 219.3
[M+CH3COO]- 485.14477 219.1
[M+Na-2H]- 447.10559 199.5
[M]+ 426.13037 205.7
[M]- 426.13147 205.7
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

No patent data available for this compound.