CID 3060594

78219-04-2

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1=CC(=C(C2=C1C(OC2=O)CN)O)O
InChI
InChI=1S/C9H9NO4/c10-3-6-4-1-2-5(11)8(12)7(4)9(13)14-6/h1-2,6,11-12H,3,10H2
InChIKey
RGWSWZYAXVZYJT-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-6,7-dihydroxy-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

195.05316 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 137.1
[M+Na]+ 218.04238 146.9
[M-H]- 194.04588 140.2
[M+NH4]+ 213.08698 156.8
[M+K]+ 234.01632 144.8
[M+H-H2O]+ 178.05042 132.6
[M+HCOO]- 240.05136 158.2
[M+CH3COO]- 254.06701 180.8
[M+Na-2H]- 216.02783 141.9
[M]+ 195.05261 137.0
[M]- 195.05371 137.0
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.