CID 83911319

Tert-butyl 3-formylazepane-1-carboxylate

Structural Information

Molecular Formula
C12H21NO3
SMILES
CC(C)(C)OC(=O)N1CCCCC(C1)C=O
InChI
InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-5-4-6-10(8-13)9-14/h9-10H,4-8H2,1-3H3
InChIKey
UQFCEVAYWBVYJX-UHFFFAOYSA-N
Compound name
tert-butyl 3-formylazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

227.15215 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.15943 146.5
[M+Na]+ 250.14137 149.6
[M-H]- 226.14487 149.1
[M+NH4]+ 245.18597 162.2
[M+K]+ 266.11531 153.6
[M+H-H2O]+ 210.14941 140.6
[M+HCOO]- 272.15035 162.6
[M+CH3COO]- 286.16600 190.1
[M+Na-2H]- 248.12682 149.3
[M]+ 227.15160 142.7
[M]- 227.15270 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