CID 165981806

Rac-2-[(1r,2r,4s)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid

Structural Information

Molecular Formula
C8H10O3
SMILES
C1[C@@H]2C=C[C@H]([C@@H]1CC(=O)O)O2
InChI
InChI=1S/C8H10O3/c9-8(10)4-5-3-6-1-2-7(5)11-6/h1-2,5-7H,3-4H2,(H,9,10)/t5-,6-,7+/m0/s1
InChIKey
FIGLXDTUKBHYCS-LYFYHCNISA-N
Compound name
2-[(1S,2S,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

154.06299 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 131.2
[M+Na]+ 177.052208 138.9
[M-H]- 153.055714 133.6
[M+NH4]+ 172.096813 155.3
[M+K]+ 193.026148 138.6
[M+H-H2O]+ 137.060250 127.8
[M+HCOO]- 199.061191 151.6
[M+CH3COO]- 213.076841 172.7
[M+Na-2H]- 175.037656 135.9
[M]+ 154.06244142 132.2
[M]- 154.06353858 132.2
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.