CID 169950

Einecs 253-615-3

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1(C(O1)CCC2=CCC(CC2)C=O)C
InChI
InChI=1S/C13H20O2/c1-13(2)12(15-13)8-7-10-3-5-11(9-14)6-4-10/h3,9,11-12H,4-8H2,1-2H3
InChIKey
QDEJSRGRUBKYGP-UHFFFAOYSA-N
Compound name
4-[2-(3,3-dimethyloxiran-2-yl)ethyl]cyclohex-3-ene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

208.14633 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 147.3
[M+Na]+ 231.13555 155.8
[M-H]- 207.13905 155.5
[M+NH4]+ 226.18015 162.4
[M+K]+ 247.10949 155.2
[M+H-H2O]+ 191.14359 141.5
[M+HCOO]- 253.14453 167.4
[M+CH3COO]- 267.16018 190.6
[M+Na-2H]- 229.12100 152.7
[M]+ 208.14578 151.0
[M]- 208.14688 151.0
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