CID 6857973

(3-benzyl-2-butenyl)dimethyl(heptyloxycarbonylmethyl)ammonium chloride

Structural Information

Molecular Formula
C22H36NO2
SMILES
CCCCCCCOC(=O)C[N+](C)(C)C/C=C(/C)\CC1=CC=CC=C1
InChI
InChI=1S/C22H36NO2/c1-5-6-7-8-12-17-25-22(24)19-23(3,4)16-15-20(2)18-21-13-10-9-11-14-21/h9-11,13-15H,5-8,12,16-19H2,1-4H3/q+1/b20-15-
InChIKey
KUVCBXCVYQRHQD-HKWRFOASSA-N
Compound name
(2-heptoxy-2-oxoethyl)-dimethyl-[(Z)-3-methyl-4-phenylbut-2-enyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.2746 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.28188 189.2
[M+Na]+ 369.26382 200.3
[M+NH4]+ 364.30842 196.4
[M+K]+ 385.23776 193.2
[M-H]- 345.26732 192.3
[M+Na-2H]- 367.24927 194.2
[M]+ 346.27405 191.9
[M]- 346.27515 191.9
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.