CID 3065682

108613-91-8

Structural Information

Molecular Formula
C18H22O4
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#CCOC
InChI
InChI=1S/C18H22O4/c1-3-10-17-12-20-18(21-13-17,22-14-17)16-8-6-15(7-9-16)5-4-11-19-2/h6-9H,3,10-14H2,1-2H3
InChIKey
VIISIOYUQNHWSX-UHFFFAOYSA-N
Compound name
1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

302.1518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 165.0
[M+Na]+ 325.14102 174.7
[M-H]- 301.14452 165.6
[M+NH4]+ 320.18562 182.6
[M+K]+ 341.11496 167.6
[M+H-H2O]+ 285.14906 152.4
[M+HCOO]- 347.15000 170.0
[M+CH3COO]- 361.16565 173.8
[M+Na-2H]- 323.12647 176.6
[M]+ 302.15125 166.5
[M]- 302.15235 166.5
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