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 148.7
[M+Na]+ 209.07842 155.9
[M-H]- 185.08192 148.6
[M+NH4]+ 204.12302 172.1
[M+K]+ 225.05236 156.9
[M+H-H2O]+ 169.08646 145.1
[M+HCOO]- 231.08740 162.5
[M+CH3COO]- 245.10305 181.9
[M+Na-2H]- 207.06387 157.1
[M]+ 186.08865 163.2
[M]- 186.08975 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.