CID 342086

82511-18-0

Structural Information

Molecular Formula
C17H14O4
SMILES
COC1=CC(=O)C(=CC1=O)C#CCOCC2=CC=CC=C2
InChI
InChI=1S/C17H14O4/c1-20-17-11-15(18)14(10-16(17)19)8-5-9-21-12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,9,12H2,1H3
InChIKey
YFCZEFNENOLWHS-UHFFFAOYSA-N
Compound name
2-methoxy-5-(3-phenylmethoxyprop-1-ynyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0892 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09648 164.6
[M+Na]+ 305.07842 175.2
[M-H]- 281.08192 169.1
[M+NH4]+ 300.12302 178.7
[M+K]+ 321.05236 169.2
[M+H-H2O]+ 265.08646 151.2
[M+HCOO]- 327.08740 182.0
[M+CH3COO]- 341.10305 204.7
[M+Na-2H]- 303.06387 166.9
[M]+ 282.08865 162.1
[M]- 282.08975 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.