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
6
Annotation Hits

27
References

1585
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 130.7
[M+Na]+ 174.05254 141.1
[M+NH4]+ 169.09714 139.0
[M+K]+ 190.02648 137.4
[M-H]- 150.05604 131.0
[M+Na-2H]- 172.03799 133.9
[M]+ 151.06277 131.9
[M]- 151.06387 131.9
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