CID 3060602

78219-08-6

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1=CC2=C(C=C1O)C(=O)OC2CN
InChI
InChI=1S/C9H9NO3/c10-4-8-6-2-1-5(11)3-7(6)9(12)13-8/h1-3,8,11H,4,10H2
InChIKey
YOOKWTRKXCWPNM-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-6-hydroxy-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.05824 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 134.6
[M+Na]+ 202.04746 145.6
[M+NH4]+ 197.09206 142.7
[M+K]+ 218.02140 142.9
[M-H]- 178.05096 137.3
[M+Na-2H]- 200.03291 138.1
[M]+ 179.05769 136.7
[M]- 179.05879 136.7
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.