CID 11309551

Rac-(3ar,7ar)-octahydro-1h-indol-2-one

Structural Information

Molecular Formula
C8H13NO
SMILES
C1CC[C@H]2[C@@H](C1)CC(=O)N2
InChI
InChI=1S/C8H13NO/c10-8-5-6-3-1-2-4-7(6)9-8/h6-7H,1-5H2,(H,9,10)/t6-,7-/m0/s1
InChIKey
GFOOVKOSROWXAZ-BQBZGAKWSA-N
Compound name
(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

139.09972 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.10700 130.0
[M+Na]+ 162.08894 135.9
[M-H]- 138.09244 130.9
[M+NH4]+ 157.13354 152.3
[M+K]+ 178.06288 133.3
[M+H-H2O]+ 122.09698 124.4
[M+HCOO]- 184.09792 147.3
[M+CH3COO]- 198.11357 169.4
[M+Na-2H]- 160.07439 134.1
[M]+ 139.09917 123.0
[M]- 139.10027 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

literature stripe

Patent stripe

patents stripe