CID 154700090

Ns00117800

Structural Information

Molecular Formula
C12H19NO3
SMILES
C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCO
InChI
InChI=1S/C12H19NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h9-10,14H,1-8H2/t9-,10+
InChIKey
XRQUXFQQGBBCTI-AOOOYVTPSA-N
Compound name
(3aS,7aR)-2-(4-hydroxybutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.13649 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.14377 152.1
[M+Na]+ 248.12571 158.1
[M-H]- 224.12921 152.9
[M+NH4]+ 243.17031 171.2
[M+K]+ 264.09965 155.0
[M+H-H2O]+ 208.13375 146.1
[M+HCOO]- 270.13469 168.5
[M+CH3COO]- 284.15034 187.2
[M+Na-2H]- 246.11116 152.9
[M]+ 225.13594 149.5
[M]- 225.13704 149.5
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

No patent data available for this compound.