CID 138275

4505-38-8

Structural Information

Molecular Formula
C6H6O2
SMILES
C1CC(=O)C=CC1=O
InChI
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2
InChIKey
GPMMYQITJVUZAT-UHFFFAOYSA-N
Compound name
cyclohex-2-ene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

488
Patents

110.03678 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.04406 116.3
[M+Na]+ 133.02600 124.5
[M-H]- 109.02950 120.2
[M+NH4]+ 128.07060 139.2
[M+K]+ 148.99994 123.7
[M+H-H2O]+ 93.034040 111.7
[M+HCOO]- 155.03498 139.9
[M+CH3COO]- 169.05063 166.3
[M+Na-2H]- 131.01145 123.7
[M]+ 110.03623 114.2
[M]- 110.03733 114.2
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