CID 13772007

28310-19-2

Structural Information

Molecular Formula
C9H9NO4
SMILES
COC(=O)C1=C(C=CC2=C1OCO2)N
InChI
InChI=1S/C9H9NO4/c1-12-9(11)7-5(10)2-3-6-8(7)14-4-13-6/h2-3H,4,10H2,1H3
InChIKey
ULWSYWRNOXBHSV-UHFFFAOYSA-N
Compound name
methyl 5-amino-1,3-benzodioxole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

195.05316 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.4
[M+Na]+ 218.04238 149.2
[M+NH4]+ 213.08698 146.0
[M+K]+ 234.01632 147.5
[M-H]- 194.04588 142.2
[M+Na-2H]- 216.02783 141.4
[M]+ 195.05261 140.8
[M]- 195.05371 140.8
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