CID 2681

Cetrimonium

Structural Information

Molecular Formula
C19H42N
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)C
InChI
InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
InChIKey
RLGQACBPNDBWTB-UHFFFAOYSA-N
Compound name
hexadecyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

4670
References

175220
Patents

284.33173 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.33901 180.0
[M+Na]+ 307.32095 182.0
[M-H]- 283.32445 179.8
[M+NH4]+ 302.36555 196.8
[M+K]+ 323.29489 174.0
[M+H-H2O]+ 267.32899 176.3
[M+HCOO]- 329.32993 200.1
[M+CH3COO]- 343.34558 208.3
[M+Na-2H]- 305.30640 183.9
[M]+ 284.33118 185.2
[M]- 284.33228 185.2
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.