CID 365821

Nsc633896

Structural Information

Molecular Formula
C18H31NO3
SMILES
CCOC1C(CCCCN1C(=O)OC(C)(C)C)CCC#CC
InChI
InChI=1S/C18H31NO3/c1-6-8-9-12-15-13-10-11-14-19(16(15)21-7-2)17(20)22-18(3,4)5/h15-16H,7,9-14H2,1-5H3
InChIKey
OLJVCAWCVXMUIQ-UHFFFAOYSA-N
Compound name
tert-butyl 2-ethoxy-3-pent-3-ynylazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.2304 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.237676 166.1
[M+Na]+ 332.219618 170.3
[M-H]- 308.223124 167.0
[M+NH4]+ 327.264223 177.6
[M+K]+ 348.193558 171.7
[M+H-H2O]+ 292.227660 154.0
[M+HCOO]- 354.228601 175.7
[M+CH3COO]- 368.244251 212.2
[M+Na-2H]- 330.205066 165.3
[M]+ 309.22985142 159.9
[M]- 309.23094858 159.9
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.