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
(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

112.05243 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 120.1
[M+Na]+ 135.04165 131.0
[M-H]- 111.04515 126.4
[M+NH4]+ 130.08625 139.6
[M+K]+ 151.01559 130.1
[M+H-H2O]+ 95.049690 115.3
[M+HCOO]- 157.05063 142.6
[M+CH3COO]- 171.06628 171.3
[M+Na-2H]- 133.02710 127.9
[M]+ 112.05188 123.7
[M]- 112.05298 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