CID 366063

Nsc634239

Structural Information

Molecular Formula
C18H31NO3
SMILES
CCC1(CCCN(C1OCC)C(=O)OC(C)C)CCC#CC
InChI
InChI=1S/C18H31NO3/c1-6-9-10-12-18(7-2)13-11-14-19(16(18)21-8-3)17(20)22-15(4)5/h15-16H,7-8,10-14H2,1-5H3
InChIKey
YSUXJUISTCSALO-UHFFFAOYSA-N
Compound name
propan-2-yl 2-ethoxy-3-ethyl-3-pent-3-ynylpiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.2304 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.23768 170.7
[M+Na]+ 332.21962 177.0
[M-H]- 308.22312 170.5
[M+NH4]+ 327.26422 184.7
[M+K]+ 348.19356 173.5
[M+H-H2O]+ 292.22766 158.5
[M+HCOO]- 354.22860 180.9
[M+CH3COO]- 368.24425 212.5
[M+Na-2H]- 330.20507 169.2
[M]+ 309.22985 167.3
[M]- 309.23095 167.3
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.