CID 13039545

1h-isoindol-1-one,octahydro-, (3ar,7as)-rel-

Structural Information

Molecular Formula
C8H13NO
SMILES
C1CC[C@H]2[C@@H](C1)CNC2=O
InChI
InChI=1S/C8H13NO/c10-8-7-4-2-1-3-6(7)5-9-8/h6-7H,1-5H2,(H,9,10)/t6-,7-/m0/s1
InChIKey
JKYNCKNIVHDOKU-BQBZGAKWSA-N
Compound name
(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

139.09972 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 130.0
[M+Na]+ 162.088938 135.9
[M-H]- 138.092444 130.9
[M+NH4]+ 157.133543 152.3
[M+K]+ 178.062878 133.3
[M+H-H2O]+ 122.096980 124.4
[M+HCOO]- 184.097921 147.3
[M+CH3COO]- 198.113571 169.4
[M+Na-2H]- 160.074386 134.1
[M]+ 139.09917142 123.0
[M]- 139.10026858 123.0
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

patents stripe