CID 3063859

(p-phenylenedimethylene)bis(diethyl(3-hydroxypropyl)ammonium bromide)

Structural Information

Molecular Formula
C22H42N2O2
SMILES
CC[N+](CC)(CCCO)CC1=CC=C(C=C1)C[N+](CC)(CC)CCCO
InChI
InChI=1S/C22H42N2O2/c1-5-23(6-2,15-9-17-25)19-21-11-13-22(14-12-21)20-24(7-3,8-4)16-10-18-26/h11-14,25-26H,5-10,15-20H2,1-4H3/q+2
InChIKey
UXKDEKKKDUCMFM-UHFFFAOYSA-N
Compound name
[4-[[diethyl(3-hydroxypropyl)azaniumyl]methyl]phenyl]methyl-diethyl-(3-hydroxypropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.32462 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.33190 193.0
[M+Na]+ 389.31384 194.4
[M-H]- 365.31734 195.2
[M+NH4]+ 384.35844 204.9
[M+K]+ 405.28778 179.9
[M+H-H2O]+ 349.32188 191.0
[M+HCOO]- 411.32282 211.2
[M+CH3COO]- 425.33847 213.2
[M+Na-2H]- 387.29929 201.1
[M]+ 366.32407 194.8
[M]- 366.32517 194.8
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.