CID 6808

85-40-5

Structural Information

Molecular Formula
C8H9NO2
SMILES
C1C=CCC2C1C(=O)NC2=O
InChI
InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)
InChIKey
CIFFBTOJCKSRJY-UHFFFAOYSA-N
Compound name
3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2
References

2066
Patents

151.06332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 129.4
[M+Na]+ 174.05254 137.5
[M-H]- 150.05604 131.1
[M+NH4]+ 169.09714 151.4
[M+K]+ 190.02648 134.6
[M+H-H2O]+ 134.06058 124.0
[M+HCOO]- 196.06152 148.6
[M+CH3COO]- 210.07717 171.4
[M+Na-2H]- 172.03799 133.9
[M]+ 151.06277 125.0
[M]- 151.06387 125.0
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.