CID 7064068

6-amino-1,3-dioxaindane-5-carboxylic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1OC2=C(O1)C=C(C(=C2)C(=O)O)N
InChI
InChI=1S/C8H7NO4/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3,9H2,(H,10,11)
InChIKey
OJTOAMSTANUUMJ-UHFFFAOYSA-N
Compound name
6-amino-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

77
Patents

181.0375 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 133.6
[M+Na]+ 204.02672 142.3
[M-H]- 180.03022 138.3
[M+NH4]+ 199.07132 152.7
[M+K]+ 220.00066 142.6
[M+H-H2O]+ 164.03476 128.8
[M+HCOO]- 226.03570 154.7
[M+CH3COO]- 240.05135 178.8
[M+Na-2H]- 202.01217 140.3
[M]+ 181.03695 134.2
[M]- 181.03805 134.2
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

No patent data available for this compound.