CID 3060598

78219-06-4

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1=CC=C2C(=C1)C(OC2=O)CN
InChI
InChI=1S/C9H9NO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8H,5,10H2
InChIKey
VDJZJIYNDFKSAS-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

163.06332 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 130.5
[M+Na]+ 186.05254 139.6
[M-H]- 162.05604 135.7
[M+NH4]+ 181.09714 152.6
[M+K]+ 202.02648 138.2
[M+H-H2O]+ 146.06058 125.5
[M+HCOO]- 208.06152 154.5
[M+CH3COO]- 222.07717 178.6
[M+Na-2H]- 184.03799 137.4
[M]+ 163.06277 130.4
[M]- 163.06387 130.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe