CID 3017144

(vinylbenzyl)stearyldimethylammonium chloride

Structural Information

Molecular Formula
C29H52N
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)C(C=C)C1=CC=CC=C1
InChI
InChI=1S/C29H52N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(3,4)29(6-2)28-25-22-21-23-26-28/h6,21-23,25-26,29H,2,5,7-20,24,27H2,1,3-4H3/q+1
InChIKey
DANSUFYXPKNHPD-UHFFFAOYSA-N
Compound name
dimethyl-octadecyl-(1-phenylprop-2-enyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

414.40997 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.41725 217.9
[M+Na]+ 437.39919 216.7
[M-H]- 413.40269 219.4
[M+NH4]+ 432.44379 228.6
[M+K]+ 453.37313 205.1
[M+H-H2O]+ 397.40723 211.3
[M+HCOO]- 459.40817 235.2
[M+CH3COO]- 473.42382 232.7
[M+Na-2H]- 435.38464 217.7
[M]+ 414.40942 222.7
[M]- 414.41052 222.7
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

patents stripe