CID 8754

Benzododecinium

Structural Information

Molecular Formula
C21H38N
SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1
InChIKey
CYDRXTMLKJDRQH-UHFFFAOYSA-N
Compound name
benzyl-dodecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

106
References

78228
Patents

304.3004 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.30768 182.4
[M+Na]+ 327.28962 184.6
[M-H]- 303.29312 185.5
[M+NH4]+ 322.33422 197.9
[M+K]+ 343.26356 175.3
[M+H-H2O]+ 287.29766 177.4
[M+HCOO]- 349.29860 203.4
[M+CH3COO]- 363.31425 209.3
[M+Na-2H]- 325.27507 187.7
[M]+ 304.29985 185.7
[M]- 304.30095 185.7
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.