CID 66683

Paracotoin

Structural Information

Molecular Formula
C12H8O4
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=O)O3
InChI
InChI=1S/C12H8O4/c13-12-3-1-2-9(16-12)8-4-5-10-11(6-8)15-7-14-10/h1-6H,7H2
InChIKey
FTGVBKACGWMZPN-UHFFFAOYSA-N
Compound name
6-(1,3-benzodioxol-5-yl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.04225 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.049526 140.4
[M+Na]+ 239.031468 150.8
[M-H]- 215.034974 150.9
[M+NH4]+ 234.076073 157.9
[M+K]+ 255.005408 151.5
[M+H-H2O]+ 199.039510 135.0
[M+HCOO]- 261.040451 162.9
[M+CH3COO]- 275.056101 155.6
[M+Na-2H]- 237.016916 149.9
[M]+ 216.04170142 144.8
[M]- 216.04279858 144.8
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

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