CID 371748

Nsc646191

Structural Information

Molecular Formula
C20H28O4Se
SMILES
CCC(C(OCC)OC1=C(CCC1)C(=O)OCC)[Se]C2=CC=CC=C2
InChI
InChI=1S/C20H28O4Se/c1-4-18(25-15-11-8-7-9-12-15)20(23-6-3)24-17-14-10-13-16(17)19(21)22-5-2/h7-9,11-12,18,20H,4-6,10,13-14H2,1-3H3
InChIKey
KBRPDWXXSKNYHB-UHFFFAOYSA-N
Compound name
ethyl 2-(1-ethoxy-2-phenylselanylbutoxy)cyclopentene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.11526 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12254 200.6
[M+Na]+ 435.10448 202.5
[M-H]- 411.10798 205.3
[M+NH4]+ 430.14908 214.2
[M+K]+ 451.07842 200.3
[M+H-H2O]+ 395.11252 191.8
[M+HCOO]- 457.11346 219.1
[M+CH3COO]- 471.12911 215.6
[M+Na-2H]- 433.08993 195.8
[M]+ 412.11471 204.8
[M]- 412.11581 204.8
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.