CID 83684487

4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C9H16O4
SMILES
CC(C)(C1(CCOCC1)C(=O)O)O
InChI
InChI=1S/C9H16O4/c1-8(2,12)9(7(10)11)3-5-13-6-4-9/h12H,3-6H2,1-2H3,(H,10,11)
InChIKey
PBPSZSGMUKFMIZ-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.10486 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 140.5
[M+Na]+ 211.094078 145.3
[M-H]- 187.097584 141.4
[M+NH4]+ 206.138683 159.1
[M+K]+ 227.068018 145.9
[M+H-H2O]+ 171.102120 136.7
[M+HCOO]- 233.103061 155.3
[M+CH3COO]- 247.118711 175.3
[M+Na-2H]- 209.079526 146.9
[M]+ 188.10431142 137.4
[M]- 188.10540858 137.4
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.