CID 3051262

1-allyl-4-(2-hydroxyethyl)-1-(alpha-methylphenethyl)piperazinium bromide hydrobromide

Structural Information

Molecular Formula
C18H29N2O
SMILES
CC(CC1=CC=CC=C1)[N+]2(CCN(CC2)CCO)CC=C
InChI
InChI=1S/C18H29N2O/c1-3-12-20(13-9-19(10-14-20)11-15-21)17(2)16-18-7-5-4-6-8-18/h3-8,17,21H,1,9-16H2,2H3/q+1
InChIKey
KIJLQKZPCBKZRZ-UHFFFAOYSA-N
Compound name
2-[4-(1-phenylpropan-2-yl)-4-prop-2-enylpiperazin-4-ium-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.228 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.23528 173.2
[M+Na]+ 312.21722 176.1
[M-H]- 288.22072 174.3
[M+NH4]+ 307.26182 186.7
[M+K]+ 328.19116 165.8
[M+H-H2O]+ 272.22526 166.9
[M+HCOO]- 334.22620 186.7
[M+CH3COO]- 348.24185 193.6
[M+Na-2H]- 310.20267 177.1
[M]+ 289.22745 167.5
[M]- 289.22855 167.5
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.