CID 183889

4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile

Structural Information

Molecular Formula
C18H19NO3
SMILES
CC(C)(C)C12COC(OC1)(OC2C#N)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C18H19NO3/c1-5-13-6-8-14(9-7-13)18-20-11-17(12-21-18,16(2,3)4)15(10-19)22-18/h1,6-9,15H,11-12H2,2-4H3
InChIKey
KOTGUJCMDOQJFB-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

297.1365 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 174.7
[M+Na]+ 320.12572 187.3
[M-H]- 296.12922 176.8
[M+NH4]+ 315.17032 188.2
[M+K]+ 336.09966 176.0
[M+H-H2O]+ 280.13376 161.0
[M+HCOO]- 342.13470 176.1
[M+CH3COO]- 356.15035 180.8
[M+Na-2H]- 318.11117 181.9
[M]+ 297.13595 170.8
[M]- 297.13705 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe