CID 22064719

22246-66-8

Structural Information

Molecular Formula
C9H9NO2
SMILES
COC1=CC2=C(C=C1)C(=O)NC2
InChI
InChI=1S/C9H9NO2/c1-12-7-2-3-8-6(4-7)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11)
InChIKey
VVXUPZRABQQCKL-UHFFFAOYSA-N
Compound name
5-methoxy-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

163.06332 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 131.4
[M+Na]+ 186.052538 140.9
[M-H]- 162.056044 133.7
[M+NH4]+ 181.097143 153.3
[M+K]+ 202.026478 138.0
[M+H-H2O]+ 146.060580 125.9
[M+HCOO]- 208.061521 153.1
[M+CH3COO]- 222.077171 174.5
[M+Na-2H]- 184.037986 137.5
[M]+ 163.06277142 131.0
[M]- 163.06386858 131.0
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