CID 165360120

Schembl30754348

Structural Information

Molecular Formula
C12H18O
SMILES
C/C=C/1\C[C@@H]2C[C@H]1[C@@H]3[C@H]2CCCO3
InChI
InChI=1S/C12H18O/c1-2-8-6-9-7-11(8)12-10(9)4-3-5-13-12/h2,9-12H,3-7H2,1H3/b8-2+/t9-,10+,11-,12+/m1/s1
InChIKey
VZVSGKXSGWYONQ-MPEBBRRBSA-N
Compound name
(1R,2S,7S,8S,10E)-10-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

178.13577 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 141.5
[M+Na]+ 201.12499 147.8
[M-H]- 177.12849 145.1
[M+NH4]+ 196.16959 166.6
[M+K]+ 217.09893 145.4
[M+H-H2O]+ 161.13303 137.7
[M+HCOO]- 223.13397 158.2
[M+CH3COO]- 237.14962 154.2
[M+Na-2H]- 199.11044 144.2
[M]+ 178.13522 138.1
[M]- 178.13632 138.1
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

patents stripe