CID 40427462

4,5,6,7-tetrahydro-2h-isoindol-4-one

Structural Information

Molecular Formula
C8H9NO
SMILES
C1CC2=CNC=C2C(=O)C1
InChI
InChI=1S/C8H9NO/c10-8-3-1-2-6-4-9-5-7(6)8/h4-5,9H,1-3H2
InChIKey
KFLNDCIGSSBKBA-UHFFFAOYSA-N
Compound name
2,5,6,7-tetrahydroisoindol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

135.06842 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.075696 125.9
[M+Na]+ 158.057638 133.9
[M-H]- 134.061144 127.5
[M+NH4]+ 153.102243 148.5
[M+K]+ 174.031578 130.9
[M+H-H2O]+ 118.065680 120.3
[M+HCOO]- 180.066621 146.2
[M+CH3COO]- 194.082271 139.4
[M+Na-2H]- 156.043086 132.1
[M]+ 135.06787142 121.8
[M]- 135.06896858 121.8
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