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
(3aR,7aS)-2-(4-hydroxybutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
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]+ 226.143766 152.1
[M+Na]+ 248.125708 158.1
[M-H]- 224.129214 152.9
[M+NH4]+ 243.170313 171.2
[M+K]+ 264.099648 155.0
[M+H-H2O]+ 208.133750 146.1
[M+HCOO]- 270.134691 168.5
[M+CH3COO]- 284.150341 187.2
[M+Na-2H]- 246.111156 152.9
[M]+ 225.13594142 149.5
[M]- 225.13703858 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.