CID 118100

Einecs 251-650-9

Structural Information

Molecular Formula
C14H22O2
SMILES
CC1C(C2C(=O)CCC3C2(C1(C)C)O3)(C)C
InChI
InChI=1S/C14H22O2/c1-8-12(2,3)11-9(15)6-7-10-14(11,16-10)13(8,4)5/h8,10-11H,6-7H2,1-5H3
InChIKey
BWLNXEZTYZEVLK-UHFFFAOYSA-N
Compound name
8,8,9,10,10-pentamethyl-2-oxatricyclo[5.3.0.01,3]decan-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

222.16199 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 148.2
[M+Na]+ 245.15121 159.6
[M-H]- 221.15471 156.1
[M+NH4]+ 240.19581 170.2
[M+K]+ 261.12515 158.8
[M+H-H2O]+ 205.15925 145.7
[M+HCOO]- 267.16019 163.8
[M+CH3COO]- 281.17584 195.1
[M+Na-2H]- 243.13666 153.8
[M]+ 222.16144 153.2
[M]- 222.16254 153.2
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