CID 137964729

2-oxabicyclo[2.1.1]hexane-1-carboxylic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
C1C2CC1(OC2)C(=O)O
InChI
InChI=1S/C6H8O3/c7-5(8)6-1-4(2-6)3-9-6/h4H,1-3H2,(H,7,8)
InChIKey
RHJXUKZPHJCBLA-UHFFFAOYSA-N
Compound name
2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

128.04735 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.054626 127.1
[M+Na]+ 151.036568 133.4
[M-H]- 127.040074 128.0
[M+NH4]+ 146.081173 149.5
[M+K]+ 167.010508 136.3
[M+H-H2O]+ 111.044610 121.7
[M+HCOO]- 173.045551 143.8
[M+CH3COO]- 187.061201 172.8
[M+Na-2H]- 149.022016 136.1
[M]+ 128.04680142 139.9
[M]- 128.04789858 139.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe