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

176612
Patents

284.33173 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.339006 180.0
[M+Na]+ 307.320948 182.0
[M-H]- 283.324454 179.8
[M+NH4]+ 302.365553 196.8
[M+K]+ 323.294888 174.0
[M+H-H2O]+ 267.328990 176.3
[M+HCOO]- 329.329931 200.1
[M+CH3COO]- 343.345581 208.3
[M+Na-2H]- 305.306396 183.9
[M]+ 284.33118142 185.2
[M]- 284.33227858 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