CID 136575877

2219371-57-8

Structural Information

Molecular Formula
C9H14O3
SMILES
CC1(C2(CC(C2)(O1)C)C(=O)O)C
InChI
InChI=1S/C9H14O3/c1-7(2)9(6(10)11)4-8(3,5-9)12-7/h4-5H2,1-3H3,(H,10,11)
InChIKey
ZZQFZKCXTROSRE-UHFFFAOYSA-N
Compound name
1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

170.0943 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 144.4
[M+Na]+ 193.083518 152.4
[M-H]- 169.087024 145.9
[M+NH4]+ 188.128123 169.3
[M+K]+ 209.057458 153.6
[M+H-H2O]+ 153.091560 140.8
[M+HCOO]- 215.092501 159.7
[M+CH3COO]- 229.108151 182.2
[M+Na-2H]- 191.068966 153.1
[M]+ 170.09375142 159.2
[M]- 170.09484858 159.2
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