CID 165468704

Tert-butyl 6-acetyl-1,4-oxazepane-4-carboxylate

Structural Information

Molecular Formula
C12H21NO4
SMILES
CC(=O)C1CN(CCOC1)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO4/c1-9(14)10-7-13(5-6-16-8-10)11(15)17-12(2,3)4/h10H,5-8H2,1-4H3
InChIKey
IXYMSGALBOKTRC-UHFFFAOYSA-N
Compound name
tert-butyl 6-acetyl-1,4-oxazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.14706 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.15434 147.6
[M+Na]+ 266.13628 150.5
[M-H]- 242.13978 150.9
[M+NH4]+ 261.18088 161.4
[M+K]+ 282.11022 156.4
[M+H-H2O]+ 226.14432 141.6
[M+HCOO]- 288.14526 162.2
[M+CH3COO]- 302.16091 193.0
[M+Na-2H]- 264.12173 150.5
[M]+ 243.14651 145.2
[M]- 243.14761 145.2
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

No patent data available for this compound.