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

2071
Patents

151.06332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.070596 129.4
[M+Na]+ 174.052538 137.5
[M-H]- 150.056044 131.1
[M+NH4]+ 169.097143 151.4
[M+K]+ 190.026478 134.6
[M+H-H2O]+ 134.060580 124.0
[M+HCOO]- 196.061521 148.6
[M+CH3COO]- 210.077171 171.4
[M+Na-2H]- 172.037986 133.9
[M]+ 151.06277142 125.0
[M]- 151.06386858 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

literature stripe

Patent stripe

patents stripe