CID 2758833

1,4-benzodioxane-6-carboxylic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)O
InChI
InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKey
JWZQJTGQFHIRFQ-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1056
Patents

180.04225 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 132.7
[M+Na]+ 203.03147 140.1
[M-H]- 179.03497 137.2
[M+NH4]+ 198.07607 150.2
[M+K]+ 219.00541 140.9
[M+H-H2O]+ 163.03951 127.1
[M+HCOO]- 225.04045 151.1
[M+CH3COO]- 239.05610 176.6
[M+Na-2H]- 201.01692 141.8
[M]+ 180.04170 132.9
[M]- 180.04280 132.9
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