CID 6451477

Oxepin

Structural Information

Molecular Formula
C6H6O
SMILES
C1=CC=COC=C1
InChI
InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H
InChIKey
ATYBXHSAIOKLMG-UHFFFAOYSA-N
Compound name
oxepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

343
References

10983
Patents

94.04186 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.049136 108.4
[M+Na]+ 117.03108 114.1
[M-H]- 93.034584 113.7
[M+NH4]+ 112.07568 128.8
[M+K]+ 133.00502 118.9
[M+H-H2O]+ 77.039120 104.6
[M+HCOO]- 139.04006 132.3
[M+CH3COO]- 153.05571 166.2
[M+Na-2H]- 115.01653 119.8
[M]+ 94.041311 105.7
[M]- 94.042409 105.7
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