CID 48290

Benzyl(2-chloroethyl)ethylmethylammonium methyl sulfate

Structural Information

Molecular Formula
C12H19ClN
SMILES
CC[N+](C)(CCCl)CC1=CC=CC=C1
InChI
InChI=1S/C12H19ClN/c1-3-14(2,10-9-13)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3/q+1
InChIKey
ICHOQUKWICDDIZ-UHFFFAOYSA-N
Compound name
benzyl-(2-chloroethyl)-ethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

212.1206 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.12788 147.2
[M+Na]+ 235.10982 153.9
[M-H]- 211.11332 151.7
[M+NH4]+ 230.15442 167.2
[M+K]+ 251.08376 144.9
[M+H-H2O]+ 195.11786 144.7
[M+HCOO]- 257.11880 166.6
[M+CH3COO]- 271.13445 185.8
[M+Na-2H]- 233.09527 156.8
[M]+ 212.12005 149.2
[M]- 212.12115 149.2
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