CID 15685501

5-isobenzofurancarboxylic acid, octahydro-1,3-dioxo-

Structural Information

Molecular Formula
C9H10O5
SMILES
C1CC2C(CC1C(=O)O)C(=O)OC2=O
InChI
InChI=1S/C9H10O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6H,1-3H2,(H,10,11)
InChIKey
FWHUTKPMCKSUCV-UHFFFAOYSA-N
Compound name
1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2004
Patents

198.05283 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.060106 137.1
[M+Na]+ 221.042048 144.4
[M-H]- 197.045554 140.7
[M+NH4]+ 216.086653 157.2
[M+K]+ 237.015988 143.9
[M+H-H2O]+ 181.050090 133.0
[M+HCOO]- 243.051031 154.6
[M+CH3COO]- 257.066681 180.1
[M+Na-2H]- 219.027496 139.9
[M]+ 198.05228142 135.3
[M]- 198.05337858 135.3
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

patents stripe