CID 2798

Clofilium

Structural Information

Molecular Formula
C21H37ClN
SMILES
CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
InChIKey
WPSYTTKBGAZSCX-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)butyl-diethyl-heptylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

215
References

1625
Patents

338.26144 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.26872 189.4
[M+Na]+ 361.25066 193.1
[M-H]- 337.25416 192.4
[M+NH4]+ 356.29526 204.6
[M+K]+ 377.22460 181.8
[M+H-H2O]+ 321.25870 185.1
[M+HCOO]- 383.25964 205.7
[M+CH3COO]- 397.27529 213.9
[M+Na-2H]- 359.23611 193.3
[M]+ 338.26089 195.0
[M]- 338.26199 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe