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]+ 180.065516 133.8
[M+Na]+ 202.047458 143.3
[M-H]- 178.050964 138.0
[M+NH4]+ 197.092063 154.8
[M+K]+ 218.021398 141.5
[M+H-H2O]+ 162.055500 129.1
[M+HCOO]- 224.056441 156.4
[M+CH3COO]- 238.072091 179.6
[M+Na-2H]- 200.032906 139.7
[M]+ 179.05769142 133.8
[M]- 179.05878858 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.