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]+ 310.23768 166.1
[M+Na]+ 332.21962 170.3
[M-H]- 308.22312 167.0
[M+NH4]+ 327.26422 177.6
[M+K]+ 348.19356 171.7
[M+H-H2O]+ 292.22766 154.0
[M+HCOO]- 354.22860 175.7
[M+CH3COO]- 368.24425 212.2
[M+Na-2H]- 330.20507 165.3
[M]+ 309.22985 159.9
[M]- 309.23095 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.