CID 13207251

Rac-(1r,3as,7ar)-octahydro-1h-isoindole-1-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C9H15NO2
SMILES
C1CC[C@@H]2[C@H](C1)CN[C@H]2C(=O)O
InChI
InChI=1S/C9H15NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m1/s1
InChIKey
WSMBEQKQQASPPL-BWZBUEFSSA-N
Compound name
(1R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.11028 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.11756 138.1
[M+Na]+ 192.09950 146.0
[M+NH4]+ 187.14410 146.0
[M+K]+ 208.07344 143.3
[M-H]- 168.10300 137.6
[M+Na-2H]- 190.08495 139.4
[M]+ 169.10973 138.5
[M]- 169.11083 138.5
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.