CID 5463770

113694-52-3

Structural Information

Molecular Formula
C21H38NO
SMILES
CCCCCCCCCCC(C[N+](C)(C)CC1=CC=CC=C1)O
InChI
InChI=1S/C21H38NO/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3/q+1
InChIKey
SWBZKCQBZWYHTK-UHFFFAOYSA-N
Compound name
benzyl-(2-hydroxydodecyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

320.29535 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.30263 186.1
[M+Na]+ 343.28457 187.6
[M-H]- 319.28807 187.9
[M+NH4]+ 338.32917 200.1
[M+K]+ 359.25851 178.3
[M+H-H2O]+ 303.29261 181.3
[M+HCOO]- 365.29355 204.8
[M+CH3COO]- 379.30920 208.9
[M+Na-2H]- 341.27002 189.9
[M]+ 320.29480 188.3
[M]- 320.29590 188.3
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