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

5
Patents

222.16199 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 148.2
[M+Na]+ 245.151208 159.6
[M-H]- 221.154714 156.1
[M+NH4]+ 240.195813 170.2
[M+K]+ 261.125148 158.8
[M+H-H2O]+ 205.159250 145.7
[M+HCOO]- 267.160191 163.8
[M+CH3COO]- 281.175841 195.1
[M+Na-2H]- 243.136656 153.8
[M]+ 222.16144142 153.2
[M]- 222.16253858 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