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

29
Patents

239.15215 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.15943 157.2
[M+Na]+ 262.14137 162.7
[M-H]- 238.14487 159.5
[M+NH4]+ 257.18597 176.6
[M+K]+ 278.11531 161.3
[M+H-H2O]+ 222.14941 151.7
[M+HCOO]- 284.15035 172.4
[M+CH3COO]- 298.16600 190.8
[M+Na-2H]- 260.12682 158.5
[M]+ 239.15160 155.2
[M]- 239.15270 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