CID 7606

Riseptin

Structural Information

Molecular Formula
C21H36Cl2N
SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C21H36Cl2N/c1-4-5-6-7-8-9-10-11-12-13-16-24(2,3)18-19-14-15-20(22)21(23)17-19/h14-15,17H,4-13,16,18H2,1-3H3/q+1
InChIKey
RZTDURBNLDNTQU-UHFFFAOYSA-N
Compound name
(3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

319
Patents

372.22247 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.22975 195.5
[M+Na]+ 395.21169 200.4
[M-H]- 371.21519 198.0
[M+NH4]+ 390.25629 209.9
[M+K]+ 411.18563 187.8
[M+H-H2O]+ 355.21973 192.0
[M+HCOO]- 417.22067 206.6
[M+CH3COO]- 431.23632 219.0
[M+Na-2H]- 393.19714 197.8
[M]+ 372.22192 202.4
[M]- 372.22302 202.4
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