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

15
Patents

195.05316 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 138.1
[M+Na]+ 218.042378 146.9
[M-H]- 194.045884 144.1
[M+NH4]+ 213.086983 157.4
[M+K]+ 234.016318 147.9
[M+H-H2O]+ 178.050420 133.0
[M+HCOO]- 240.051361 160.5
[M+CH3COO]- 254.067011 183.5
[M+Na-2H]- 216.027826 144.7
[M]+ 195.05261142 140.8
[M]- 195.05370858 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