CID 228085

7251-82-3

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC1=C2C(=CC=C1)C(=O)NC2=O
InChI
InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)9(12)10-8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKey
ABCGRFHYOYXEJV-UHFFFAOYSA-N
Compound name
4-methylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

728
Patents

161.04768 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 131.5
[M+Na]+ 184.03690 144.0
[M+NH4]+ 179.08150 139.9
[M+K]+ 200.01084 139.9
[M-H]- 160.04040 132.3
[M+Na-2H]- 182.02235 136.1
[M]+ 161.04713 133.3
[M]- 161.04823 133.3
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

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