CID 12666678

76354-51-3

Structural Information

Molecular Formula
C7H10O3
SMILES
C1C[C@@H]2[C@H]([C@@H]2OC1)C(=O)O
InChI
InChI=1S/C7H10O3/c8-7(9)5-4-2-1-3-10-6(4)5/h4-6H,1-3H2,(H,8,9)/t4-,5-,6-/m1/s1
InChIKey
HSQSGWOCFUFUIH-HSUXUTPPSA-N
Compound name
(1R,6R,7R)-2-oxabicyclo[4.1.0]heptane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

142.06299 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.070266 127.3
[M+Na]+ 165.052208 136.2
[M-H]- 141.055714 132.1
[M+NH4]+ 160.096813 143.2
[M+K]+ 181.026148 135.3
[M+H-H2O]+ 125.060250 122.0
[M+HCOO]- 187.061191 145.5
[M+CH3COO]- 201.076841 174.7
[M+Na-2H]- 163.037656 134.4
[M]+ 142.06244142 128.5
[M]- 142.06353858 128.5
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.