CID 89985746

Tert-butyl 3-methyl-4-oxoazepane-1-carboxylate

Structural Information

Molecular Formula
C12H21NO3
SMILES
CC1CN(CCCC1=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO3/c1-9-8-13(7-5-6-10(9)14)11(15)16-12(2,3)4/h9H,5-8H2,1-4H3
InChIKey
QRQPVZMYCPKCSY-UHFFFAOYSA-N
Compound name
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

227.15215 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.159426 145.4
[M+Na]+ 250.141368 149.4
[M-H]- 226.144874 148.4
[M+NH4]+ 245.185973 161.5
[M+K]+ 266.115308 153.6
[M+H-H2O]+ 210.149410 139.8
[M+HCOO]- 272.150351 161.5
[M+CH3COO]- 286.166001 191.2
[M+Na-2H]- 248.126816 147.8
[M]+ 227.15160142 142.0
[M]- 227.15269858 142.0
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