CID 18670457

203661-68-1

Structural Information

Molecular Formula
C13H21NO3
SMILES
CC(C)(C)OC(=O)N1CC2CCC(=O)CC2C1
InChI
InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-10H,4-8H2,1-3H3
InChIKey
KEEXIHAGXWAFOF-UHFFFAOYSA-N
Compound name
tert-butyl 6-oxo-3,3a,4,5,7,7a-hexahydro-1H-isoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

239.15215 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.159426 157.2
[M+Na]+ 262.141368 162.7
[M-H]- 238.144874 159.5
[M+NH4]+ 257.185973 176.6
[M+K]+ 278.115308 161.3
[M+H-H2O]+ 222.149410 151.7
[M+HCOO]- 284.150351 172.4
[M+CH3COO]- 298.166001 190.8
[M+Na-2H]- 260.126816 158.5
[M]+ 239.15160142 155.2
[M]- 239.15269858 155.2
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

patents stripe