CID 175761

1-ethynyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C10H14O3
SMILES
CC(C)C12COC(OC1)(OC2)C#C
InChI
InChI=1S/C10H14O3/c1-4-10-11-5-9(6-12-10,7-13-10)8(2)3/h1,8H,5-7H2,2-3H3
InChIKey
XXBDGOCRDXCJKU-UHFFFAOYSA-N
Compound name
1-ethynyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.0943 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.10158 134.8
[M+Na]+ 205.08352 144.8
[M-H]- 181.08702 133.6
[M+NH4]+ 200.12812 156.7
[M+K]+ 221.05746 140.3
[M+H-H2O]+ 165.09156 125.0
[M+HCOO]- 227.09250 139.9
[M+CH3COO]- 241.10815 145.6
[M+Na-2H]- 203.06897 148.2
[M]+ 182.09375 134.3
[M]- 182.09485 134.3
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.