CID 175753

1-cyclopropyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C11H18O3
SMILES
CC(C)C12COC(OC1)(OC2)C3CC3
InChI
InChI=1S/C11H18O3/c1-8(2)10-5-12-11(13-6-10,14-7-10)9-3-4-9/h8-9H,3-7H2,1-2H3
InChIKey
NSQYQJLAOMSYPG-UHFFFAOYSA-N
Compound name
1-cyclopropyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

198.1256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.13288 143.2
[M+Na]+ 221.11482 149.7
[M-H]- 197.11832 145.9
[M+NH4]+ 216.15942 161.4
[M+K]+ 237.08876 152.8
[M+H-H2O]+ 181.12286 137.0
[M+HCOO]- 243.12380 149.9
[M+CH3COO]- 257.13945 154.2
[M+Na-2H]- 219.10027 156.5
[M]+ 198.12505 149.9
[M]- 198.12615 149.9
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