CID 118384301

1425803-45-7

Structural Information

Molecular Formula
C14H17NO5
SMILES
C1CCC#CC(CC1)OCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C14H17NO5/c16-12-8-9-13(17)15(12)20-14(18)10-19-11-6-4-2-1-3-5-7-11/h11H,1-4,6,8-10H2
InChIKey
KSXCIPWSNSHGIM-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 2-cyclooct-2-yn-1-yloxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

279.1107 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11798 164.3
[M+Na]+ 302.09992 167.6
[M-H]- 278.10342 166.3
[M+NH4]+ 297.14452 171.4
[M+K]+ 318.07386 168.1
[M+H-H2O]+ 262.10796 159.8
[M+HCOO]- 324.10890 171.8
[M+CH3COO]- 338.12455 227.8
[M+Na-2H]- 300.08537 161.3
[M]+ 279.11015 163.0
[M]- 279.11125 163.0
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