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

0
Patents

195.05316 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 137.1
[M+Na]+ 218.042378 146.9
[M-H]- 194.045884 140.2
[M+NH4]+ 213.086983 156.8
[M+K]+ 234.016318 144.8
[M+H-H2O]+ 178.050420 132.6
[M+HCOO]- 240.051361 158.2
[M+CH3COO]- 254.067011 180.8
[M+Na-2H]- 216.027826 141.9
[M]+ 195.05261142 137.0
[M]- 195.05370858 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.