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

71
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

literature stripe

Patent stripe

patents stripe