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

2456
Patents

198.05283 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.06011 137.1
[M+Na]+ 221.04205 144.4
[M-H]- 197.04555 140.7
[M+NH4]+ 216.08665 157.2
[M+K]+ 237.01599 143.9
[M+H-H2O]+ 181.05009 133.0
[M+HCOO]- 243.05103 154.6
[M+CH3COO]- 257.06668 180.1
[M+Na-2H]- 219.02750 139.9
[M]+ 198.05228 135.3
[M]- 198.05338 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