CID 10081616

3-(methoxycarbonyl)-2h-cyclohepta[b]furan-2-one

Structural Information

Molecular Formula
C11H8O4
SMILES
COC(=O)C1=C2C=CC=CC=C2OC1=O
InChI
InChI=1S/C11H8O4/c1-14-10(12)9-7-5-3-2-4-6-8(7)15-11(9)13/h2-6H,1H3
InChIKey
NWECYFMGBPWBAL-UHFFFAOYSA-N
Compound name
methyl 2-oxocyclohepta[b]furan-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

204.04225 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.049526 135.2
[M+Na]+ 227.031468 144.4
[M-H]- 203.034974 142.9
[M+NH4]+ 222.076073 155.0
[M+K]+ 243.005408 147.8
[M+H-H2O]+ 187.039510 131.6
[M+HCOO]- 249.040451 159.8
[M+CH3COO]- 263.056101 185.1
[M+Na-2H]- 225.016916 142.2
[M]+ 204.04170142 138.5
[M]- 204.04279858 138.5
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