CID 59057784

Schembl30898821

Structural Information

Molecular Formula
C10H16O
SMILES
CC1([C@H]2[C@@H]1CC3(C(C2)O3)C)C
InChI
InChI=1S/C10H16O/c1-9(2)6-4-8-10(3,11-8)5-7(6)9/h6-8H,4-5H2,1-3H3/t6-,7+,8?,10?/m1/s1
InChIKey
AGHSZSJVJPSERC-CCSIGSMKSA-N
Compound name
(1S,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

152.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.127396 148.9
[M+Na]+ 175.109338 158.2
[M-H]- 151.112844 155.8
[M+NH4]+ 170.153943 162.7
[M+K]+ 191.083278 160.0
[M+H-H2O]+ 135.117380 144.8
[M+HCOO]- 197.118321 162.8
[M+CH3COO]- 211.133971 160.0
[M+Na-2H]- 173.094786 155.3
[M]+ 152.11957142 154.5
[M]- 152.12066858 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe