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 191.9
[M+Na]+ 369.26382 193.8
[M-H]- 345.26732 195.1
[M+NH4]+ 364.30842 205.4
[M+K]+ 385.23776 185.0
[M+H-H2O]+ 329.27186 186.7
[M+HCOO]- 391.27280 211.4
[M+CH3COO]- 405.28845 213.8
[M+Na-2H]- 367.24927 194.5
[M]+ 346.27405 195.4
[M]- 346.27515 195.4
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.