CID 10436840

1-benzyl-3-cetyl-2-methylimidazolium iodide

Structural Information

Molecular Formula
C27H45N2
SMILES
CCCCCCCCCCCCCCCCN1C=C[N+](=C1C)CC2=CC=CC=C2
InChI
InChI=1S/C27H45N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-23-24-29(26(28)2)25-27-20-17-16-18-21-27/h16-18,20-21,23-24H,3-15,19,22,25H2,1-2H3/q+1
InChIKey
ZZXUNAFAKNKXFW-UHFFFAOYSA-N
Compound name
1-benzyl-3-hexadecyl-2-methylimidazol-1-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

49
Patents

397.35828 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.36556 211.7
[M+Na]+ 420.34750 214.2
[M-H]- 396.35100 213.6
[M+NH4]+ 415.39210 221.9
[M+K]+ 436.32144 201.6
[M+H-H2O]+ 380.35554 203.2
[M+HCOO]- 442.35648 229.3
[M+CH3COO]- 456.37213 221.8
[M+Na-2H]- 418.33295 210.8
[M]+ 397.35773 216.5
[M]- 397.35883 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe