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
9
Annotation Hits

4663
References

171932
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

literature stripe

Patent stripe

patents stripe