CID 58870236

1-boc-4-formyl-azepane

Structural Information

Molecular Formula
C12H21NO3
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)C=O
InChI
InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-14)6-8-13/h9-10H,4-8H2,1-3H3
InChIKey
PJGLIJYHRJWIKF-UHFFFAOYSA-N
Compound name
tert-butyl 4-formylazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

227.15215 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.159426 146.5
[M+Na]+ 250.141368 149.6
[M-H]- 226.144874 149.1
[M+NH4]+ 245.185973 162.2
[M+K]+ 266.115308 153.6
[M+H-H2O]+ 210.149410 140.6
[M+HCOO]- 272.150351 162.6
[M+CH3COO]- 286.166001 190.1
[M+Na-2H]- 248.126816 149.3
[M]+ 227.15160142 142.7
[M]- 227.15269858 142.7
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