CID 137965895

1-(hydroxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

Structural Information

Molecular Formula
C9H14O4
SMILES
CC1(C2(CC(C2)(O1)CO)C(=O)O)C
InChI
InChI=1S/C9H14O4/c1-7(2)9(6(11)12)3-8(4-9,5-10)13-7/h10H,3-5H2,1-2H3,(H,11,12)
InChIKey
QNCUCVHLJKLDKN-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.0892 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 137.1
[M+Na]+ 209.07842 138.9
[M+NH4]+ 204.12302 145.0
[M+K]+ 225.05236 136.3
[M-H]- 185.08192 131.3
[M+Na-2H]- 207.06387 134.9
[M]+ 186.08865 134.6
[M]- 186.08975 134.6
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.