CID 103427

Einecs 265-855-6

Structural Information

Molecular Formula
C14H22O2
SMILES
CC1(CCCC23C1CCC(C2)(C(=O)O3)C)C
InChI
InChI=1S/C14H22O2/c1-12(2)6-4-7-14-9-13(3,11(15)16-14)8-5-10(12)14/h10H,4-9H2,1-3H3
InChIKey
VRQWRNHXOFFNPC-UHFFFAOYSA-N
Compound name
5,5,9-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 149.8
[M+Na]+ 245.15121 157.0
[M-H]- 221.15471 154.4
[M+NH4]+ 240.19581 176.8
[M+K]+ 261.12515 155.0
[M+H-H2O]+ 205.15925 145.3
[M+HCOO]- 267.16019 163.9
[M+CH3COO]- 281.17584 162.1
[M+Na-2H]- 243.13666 156.1
[M]+ 222.16144 147.5
[M]- 222.16254 147.5
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

No patent data available for this compound.