CID 3016459

Einecs 256-293-2

Structural Information

Molecular Formula
C17H26NO2
SMILES
CC[N+](CC)(CCOC(=O)C(=C)C)CC1=CC=CC=C1
InChI
InChI=1S/C17H26NO2/c1-5-18(6-2,12-13-20-17(19)15(3)4)14-16-10-8-7-9-11-16/h7-11H,3,5-6,12-14H2,1-2,4H3/q+1
InChIKey
IHKISONGCZCHGW-UHFFFAOYSA-N
Compound name
benzyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

276.19635 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.203626 167.9
[M+Na]+ 299.185568 171.9
[M-H]- 275.189074 172.1
[M+NH4]+ 294.230173 184.3
[M+K]+ 315.159508 164.4
[M+H-H2O]+ 259.193610 163.8
[M+HCOO]- 321.194551 189.2
[M+CH3COO]- 335.210201 199.4
[M+Na-2H]- 297.171016 173.3
[M]+ 276.19580142 169.8
[M]- 276.19689858 169.8
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

patents stripe