CID 138040874

2490400-58-1

Structural Information

Molecular Formula
C9H12O5
SMILES
C1C2(CC1(C3(O2)COC3)C(=O)O)CO
InChI
InChI=1S/C9H12O5/c10-3-7-1-8(2-7,6(11)12)9(14-7)4-13-5-9/h10H,1-5H2,(H,11,12)
InChIKey
CXFPNMVCPHYISP-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.06847 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07575 145.3
[M+Na]+ 223.05769 149.0
[M-H]- 199.06119 148.6
[M+NH4]+ 218.10229 158.8
[M+K]+ 239.03163 154.0
[M+H-H2O]+ 183.06573 138.2
[M+HCOO]- 245.06667 156.3
[M+CH3COO]- 259.08232 191.2
[M+Na-2H]- 221.04314 153.6
[M]+ 200.06792 166.1
[M]- 200.06902 166.1
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.