CID 58501772

135576-99-7

Structural Information

Molecular Formula
C6H8O2
SMILES
C1[C@@H]2[C@@H](C2C=O)CO1
InChI
InChI=1S/C6H8O2/c7-1-4-5-2-8-3-6(4)5/h1,4-6H,2-3H2/t4?,5-,6+
InChIKey
HCNKYBNHDIUTPL-GOHHTPAQSA-N
Compound name
(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

112.05243 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.059706 120.1
[M+Na]+ 135.041648 131.0
[M-H]- 111.045154 126.4
[M+NH4]+ 130.086253 139.6
[M+K]+ 151.015588 130.1
[M+H-H2O]+ 95.049690 115.3
[M+HCOO]- 157.050631 142.6
[M+CH3COO]- 171.066281 171.3
[M+Na-2H]- 133.027096 127.9
[M]+ 112.05188142 123.7
[M]- 112.05297858 123.7
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

patents stripe