CID 71687

Dodeclonium bromide

Structural Information

Molecular Formula
C22H39ClNO
SMILES
CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(C=C1)Cl
InChI
InChI=1S/C22H39ClNO/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-25-22-16-14-21(23)15-17-22/h14-17H,4-13,18-20H2,1-3H3/q+1
InChIKey
DIQMZVPLKDZWFT-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)ethyl-dodecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

368.272 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.27928 197.5
[M+Na]+ 391.26122 200.8
[M-H]- 367.26472 200.4
[M+NH4]+ 386.30582 211.5
[M+K]+ 407.23516 189.7
[M+H-H2O]+ 351.26926 192.8
[M+HCOO]- 413.27020 213.7
[M+CH3COO]- 427.28585 218.7
[M+Na-2H]- 389.24667 201.0
[M]+ 368.27145 204.9
[M]- 368.27255 204.9
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