CID 21193470

66411-22-1

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1COC2=C(C=CC(=C2O1)C(=O)O)N
InChI
InChI=1S/C9H9NO4/c10-6-2-1-5(9(11)12)7-8(6)14-4-3-13-7/h1-2H,3-4,10H2,(H,11,12)
InChIKey
LKYLYFSTNNVQNS-UHFFFAOYSA-N
Compound name
5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

195.05316 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.4
[M+Na]+ 218.04238 145.8
[M-H]- 194.04588 142.6
[M+NH4]+ 213.08698 154.9
[M+K]+ 234.01632 146.1
[M+H-H2O]+ 178.05042 132.4
[M+HCOO]- 240.05136 157.0
[M+CH3COO]- 254.06701 182.4
[M+Na-2H]- 216.02783 145.9
[M]+ 195.05261 137.2
[M]- 195.05371 137.2
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

patents stripe