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]+ 187.096476 148.7
[M+Na]+ 209.078418 155.9
[M-H]- 185.081924 148.6
[M+NH4]+ 204.123023 172.1
[M+K]+ 225.052358 156.9
[M+H-H2O]+ 169.086460 145.1
[M+HCOO]- 231.087401 162.5
[M+CH3COO]- 245.103051 181.9
[M+Na-2H]- 207.063866 157.1
[M]+ 186.08865142 163.2
[M]- 186.08974858 163.2
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

No patent data available for this compound.