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]+ 163.038976 128.8
[M+Na]+ 185.020918 141.0
[M-H]- 161.024424 131.9
[M+NH4]+ 180.065523 147.8
[M+K]+ 200.994858 137.8
[M+H-H2O]+ 145.028960 118.1
[M+HCOO]- 207.029901 147.4
[M+CH3COO]- 221.045551 186.3
[M+Na-2H]- 183.006366 133.5
[M]+ 162.03115142 125.3
[M]- 162.03224858 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.