CID 3060600

78219-07-5

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1=CC2=C(C=C1O)C(OC2=O)CN
InChI
InChI=1S/C9H9NO3/c10-4-8-7-3-5(11)1-2-6(7)9(12)13-8/h1-3,8,11H,4,10H2
InChIKey
MSWBFSCWRLIFBD-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-5-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

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 133.8
[M+Na]+ 202.04746 143.3
[M-H]- 178.05096 138.0
[M+NH4]+ 197.09206 154.8
[M+K]+ 218.02140 141.5
[M+H-H2O]+ 162.05550 129.1
[M+HCOO]- 224.05644 156.4
[M+CH3COO]- 238.07209 179.6
[M+Na-2H]- 200.03291 139.7
[M]+ 179.05769 133.8
[M]- 179.05879 133.8
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

No patent data available for this compound.