CID 3066271

109820-88-4

Structural Information

Molecular Formula
C17H27N2O2
SMILES
CCCCC#CC[N+]1(CCN(CC1)C(=O)OCC)CC#C
InChI
InChI=1S/C17H27N2O2/c1-4-7-8-9-10-14-19(13-5-2)15-11-18(12-16-19)17(20)21-6-3/h2H,4,6-8,11-16H2,1,3H3/q+1
InChIKey
ACKFWGQRBBSPAK-UHFFFAOYSA-N
Compound name
ethyl 4-hept-2-ynyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.20724 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.21452 167.7
[M+Na]+ 314.19646 175.3
[M-H]- 290.19996 167.1
[M+NH4]+ 309.24106 177.3
[M+K]+ 330.17040 166.1
[M+H-H2O]+ 274.20450 154.1
[M+HCOO]- 336.20544 171.7
[M+CH3COO]- 350.22109 216.2
[M+Na-2H]- 312.18191 168.2
[M]+ 291.20669 158.2
[M]- 291.20779 158.2
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.