CID 111554

Cyanoethoxyethyldiethylbenzylammonium chloride

Structural Information

Molecular Formula
C16H25N2O
SMILES
CC[N+](CC)(CCOCCC#N)CC1=CC=CC=C1
InChI
InChI=1S/C16H25N2O/c1-3-18(4-2,12-14-19-13-8-11-17)15-16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,12-15H2,1-2H3/q+1
InChIKey
SHZPDWSGLPPVSH-UHFFFAOYSA-N
Compound name
benzyl-[2-(2-cyanoethoxy)ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

261.1967 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.20398 165.9
[M+Na]+ 284.18592 172.5
[M-H]- 260.18942 169.5
[M+NH4]+ 279.23052 181.2
[M+K]+ 300.15986 164.4
[M+H-H2O]+ 244.19396 154.9
[M+HCOO]- 306.19490 185.2
[M+CH3COO]- 320.21055 207.7
[M+Na-2H]- 282.17137 173.0
[M]+ 261.19615 163.3
[M]- 261.19725 163.3
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