CID 3066191

109699-57-2

Structural Information

Molecular Formula
C15H27N2O2
SMILES
CCCCC#CC[N+]1(CCN(CC1)C(=O)OCC)C
InChI
InChI=1S/C15H27N2O2/c1-4-6-7-8-9-12-17(3)13-10-16(11-14-17)15(18)19-5-2/h4-7,10-14H2,1-3H3/q+1
InChIKey
QASSPYSISZXWAD-UHFFFAOYSA-N
Compound name
ethyl 4-hept-2-ynyl-4-methylpiperazin-4-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.20724 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.21452 160.5
[M+Na]+ 290.19646 167.2
[M-H]- 266.19996 159.1
[M+NH4]+ 285.24106 174.6
[M+K]+ 306.17040 158.3
[M+H-H2O]+ 250.20450 149.8
[M+HCOO]- 312.20544 170.7
[M+CH3COO]- 326.22109 196.6
[M+Na-2H]- 288.18191 163.9
[M]+ 267.20669 153.7
[M]- 267.20779 153.7
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.