CID 5466980

Nsc646197

Structural Information

Molecular Formula
C15H24O4
SMILES
CCO/C=C/C(C)C1(CCCCC1=O)C(=O)OCC
InChI
InChI=1S/C15H24O4/c1-4-18-11-9-12(3)15(14(17)19-5-2)10-7-6-8-13(15)16/h9,11-12H,4-8,10H2,1-3H3/b11-9+
InChIKey
CDIRTRKWIBIRGG-PKNBQFBNSA-N
Compound name
ethyl 1-[(E)-4-ethoxybut-3-en-2-yl]-2-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.16745 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.17473 163.7
[M+Na]+ 291.15667 167.7
[M-H]- 267.16017 166.0
[M+NH4]+ 286.20127 181.9
[M+K]+ 307.13061 166.6
[M+H-H2O]+ 251.16471 158.3
[M+HCOO]- 313.16565 181.4
[M+CH3COO]- 327.18130 197.1
[M+Na-2H]- 289.14212 164.2
[M]+ 268.16690 164.6
[M]- 268.16800 164.6
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.