CID 171930

Einecs 267-456-2

Structural Information

Molecular Formula
C33H63N4O
SMILES
CCCCCCCCCCCC1=NCC[N+]1(CC)CCN(CCC#N)C(=O)CCCCCCCCCCC
InChI
InChI=1S/C33H63N4O/c1-4-7-9-11-13-15-17-19-21-24-32-35-27-30-37(32,6-3)31-29-36(28-23-26-34)33(38)25-22-20-18-16-14-12-10-8-5-2/h4-25,27-31H2,1-3H3/q+1
InChIKey
NEDVBCZVWNBBLQ-UHFFFAOYSA-N
Compound name
N-(2-cyanoethyl)-N-[2-(1-ethyl-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

531.5002 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.50748 230.1
[M+Na]+ 554.48942 229.8
[M-H]- 530.49292 228.0
[M+NH4]+ 549.53402 236.3
[M+K]+ 570.46336 218.5
[M+H-H2O]+ 514.49746 215.3
[M+HCOO]- 576.49840 241.2
[M+CH3COO]- 590.51405 256.9
[M+Na-2H]- 552.47487 225.8
[M]+ 531.49965 232.2
[M]- 531.50075 232.2
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.