CID 371749

Nsc646192

Structural Information

Molecular Formula
C21H30O4Se
SMILES
CCOC(C(C(C)C)[Se]C1=CC=CC=C1)OC2=C(CCC2)C(=O)OCC
InChI
InChI=1S/C21H30O4Se/c1-5-23-20(22)17-13-10-14-18(17)25-21(24-6-2)19(15(3)4)26-16-11-8-7-9-12-16/h7-9,11-12,15,19,21H,5-6,10,13-14H2,1-4H3
InChIKey
UNUKZEKFTLZDDA-UHFFFAOYSA-N
Compound name
ethyl 2-(1-ethoxy-3-methyl-2-phenylselanylbutoxy)cyclopentene-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 205.1
[M+Na]+ 449.12014 206.3
[M-H]- 425.12364 209.8
[M+NH4]+ 444.16474 218.1
[M+K]+ 465.09408 204.4
[M+H-H2O]+ 409.12818 196.4
[M+HCOO]- 471.12912 222.3
[M+CH3COO]- 485.14477 219.4
[M+Na-2H]- 447.10559 198.7
[M]+ 426.13037 209.1
[M]- 426.13147 209.1
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.