CID 342085

2-ethynyl-5-methoxybenzo-1,4-quinone

Structural Information

Molecular Formula
C9H6O3
SMILES
COC1=CC(=O)C(=CC1=O)C#C
InChI
InChI=1S/C9H6O3/c1-3-6-4-8(11)9(12-2)5-7(6)10/h1,4-5H,2H3
InChIKey
ISBDNZMXGHATOW-UHFFFAOYSA-N
Compound name
2-ethynyl-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.0317 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03898 128.8
[M+Na]+ 185.02092 141.0
[M-H]- 161.02442 131.9
[M+NH4]+ 180.06552 147.8
[M+K]+ 200.99486 137.8
[M+H-H2O]+ 145.02896 118.1
[M+HCOO]- 207.02990 147.4
[M+CH3COO]- 221.04555 186.3
[M+Na-2H]- 183.00637 133.5
[M]+ 162.03115 125.3
[M]- 162.03225 125.3
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

No patent data available for this compound.