CID 5388264

Nsc634236

Structural Information

Molecular Formula
C18H33NO3
SMILES
CCOC1C(CCCCN1C(=O)OC(C)(C)C)CC/C=C/C
InChI
InChI=1S/C18H33NO3/c1-6-8-9-12-15-13-10-11-14-19(16(15)21-7-2)17(20)22-18(3,4)5/h6,8,15-16H,7,9-14H2,1-5H3/b8-6+
InChIKey
XWYXTDPNQJDPHV-SOFGYWHQSA-N
Compound name
tert-butyl 2-ethoxy-3-[(E)-pent-3-enyl]azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.24603 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.25331 172.1
[M+Na]+ 334.23525 173.8
[M-H]- 310.23875 174.1
[M+NH4]+ 329.27985 185.1
[M+K]+ 350.20919 176.6
[M+H-H2O]+ 294.24329 165.5
[M+HCOO]- 356.24423 186.3
[M+CH3COO]- 370.25988 207.6
[M+Na-2H]- 332.22070 171.4
[M]+ 311.24548 170.7
[M]- 311.24658 170.7
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

No patent data available for this compound.