CID 155560

4,7-epoxy-1h-isoindole-1,3(2h)-dione, hexahydro-2-ethyl-, (3ar-(3a-alpha,4-beta,7-beta,7a-alpha))-

Structural Information

Molecular Formula
C10H13NO3
SMILES
CCN1C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C1=O)O3
InChI
InChI=1S/C10H13NO3/c1-2-11-9(12)7-5-3-4-6(14-5)8(7)10(11)13/h5-8H,2-4H2,1H3/t5-,6+,7-,8+
InChIKey
GRFVWXQJEITYKK-KVFPUHGPSA-N
Compound name
(3aR,4S,7R,7aS)-2-ethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.08954 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09682 142.4
[M+Na]+ 218.07876 152.0
[M-H]- 194.08226 146.1
[M+NH4]+ 213.12336 167.5
[M+K]+ 234.05270 150.8
[M+H-H2O]+ 178.08680 139.5
[M+HCOO]- 240.08774 161.1
[M+CH3COO]- 254.10339 185.0
[M+Na-2H]- 216.06421 143.5
[M]+ 195.08899 144.3
[M]- 195.09009 144.3
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.