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

78648
Patents

304.3004 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.307676 182.4
[M+Na]+ 327.289618 184.6
[M-H]- 303.293124 185.5
[M+NH4]+ 322.334223 197.9
[M+K]+ 343.263558 175.3
[M+H-H2O]+ 287.297660 177.4
[M+HCOO]- 349.298601 203.4
[M+CH3COO]- 363.314251 209.3
[M+Na-2H]- 325.275066 187.7
[M]+ 304.29985142 185.7
[M]- 304.30094858 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

literature stripe

Patent stripe

patents stripe