CID 422015

Benzylbis(2-hydroxyethyl)(2-dodecyloxyethyl)ammonium chloride

Structural Information

Molecular Formula
C25H46NO3
SMILES
CCCCCCCCCCCCOCC[N+](CCO)(CCO)CC1=CC=CC=C1
InChI
InChI=1S/C25H46NO3/c1-2-3-4-5-6-7-8-9-10-14-22-29-23-19-26(17-20-27,18-21-28)24-25-15-12-11-13-16-25/h11-13,15-16,27-28H,2-10,14,17-24H2,1H3/q+1
InChIKey
KMINEMNKCITDMT-UHFFFAOYSA-N
Compound name
benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

408.34778 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.35506 210.1
[M+Na]+ 431.33700 209.2
[M-H]- 407.34050 209.3
[M+NH4]+ 426.38160 219.5
[M+K]+ 447.31094 198.7
[M+H-H2O]+ 391.34504 204.0
[M+HCOO]- 453.34598 227.2
[M+CH3COO]- 467.36163 221.2
[M+Na-2H]- 429.32245 212.8
[M]+ 408.34723 215.1
[M]- 408.34833 215.1
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