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]+ 155.07027 131.2
[M+Na]+ 177.05221 138.9
[M-H]- 153.05571 133.6
[M+NH4]+ 172.09681 155.3
[M+K]+ 193.02615 138.6
[M+H-H2O]+ 137.06025 127.8
[M+HCOO]- 199.06119 151.6
[M+CH3COO]- 213.07684 172.7
[M+Na-2H]- 175.03766 135.9
[M]+ 154.06244 132.2
[M]- 154.06354 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.