CID 105862

Einecs 267-454-1

Structural Information

Molecular Formula
C32H61N4O
SMILES
CCCCCCCCCCCC1=NCC[N+]1(C)CCN(CCC#N)C(=O)CCCCCCCCCCC
InChI
InChI=1S/C32H61N4O/c1-4-6-8-10-12-14-16-18-20-23-31-34-26-29-36(31,3)30-28-35(27-22-25-33)32(37)24-21-19-17-15-13-11-9-7-5-2/h4-24,26-30H2,1-3H3/q+1
InChIKey
WCLNCXCLXNSBBN-UHFFFAOYSA-N
Compound name
N-(2-cyanoethyl)-N-[2-(1-methyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]dodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.48456 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.49184 226.6
[M+Na]+ 540.47378 226.7
[M-H]- 516.47728 224.6
[M+NH4]+ 535.51838 233.3
[M+K]+ 556.44772 215.5
[M+H-H2O]+ 500.48182 211.9
[M+HCOO]- 562.48276 237.9
[M+CH3COO]- 576.49841 254.4
[M+Na-2H]- 538.45923 222.7
[M]+ 517.48401 228.4
[M]- 517.48511 228.4
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.