CID 104944

Arene oxide

Structural Information

Molecular Formula
C6H6O
SMILES
C1=CC2C(O2)C=C1
InChI
InChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H
InChIKey
WDFZWSZNOFELJY-UHFFFAOYSA-N
Compound name
7-oxabicyclo[4.1.0]hepta-2,4-diene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

63
References

539
Patents

94.04186 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.049136 114.2
[M+Na]+ 117.03108 125.1
[M-H]- 93.034584 120.9
[M+NH4]+ 112.07568 132.8
[M+K]+ 133.00502 124.8
[M+H-H2O]+ 77.039120 108.7
[M+HCOO]- 139.04006 137.7
[M+CH3COO]- 153.05571 129.7
[M+Na-2H]- 115.01653 126.1
[M]+ 94.041311 117.5
[M]- 94.042409 117.5
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