CID 39721

50558-10-6

Structural Information

Molecular Formula
C33H63ClN2
SMILES
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC1=CC=C(C=C1)Cl
InChI
InChI=1S/C33H63ClN2/c1-6-7-8-9-10-11-12-15-18-21-28-35(2,3)29-22-19-16-13-14-17-20-23-30-36(4,5)31-32-24-26-33(34)27-25-32/h24-27H,6-23,28-31H2,1-5H3/q+2
InChIKey
ZIZNFVLRJZVYPH-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)methyl-[10-[dodecyl(dimethyl)azaniumyl]decyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.46796 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.47524 245.4
[M+Na]+ 545.45718 243.7
[M-H]- 521.46068 247.6
[M+NH4]+ 540.50178 266.9
[M+K]+ 561.43112 225.5
[M+H-H2O]+ 505.46522 241.3
[M+HCOO]- 567.46616 289.4
[M+CH3COO]- 581.48181 250.6
[M+Na-2H]- 543.44263 247.1
[M]+ 522.46741 254.0
[M]- 522.46851 254.0
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

No patent data available for this compound.