CID 13741

Benzyldimethyloctylammonium

Structural Information

Molecular Formula
C17H30N
SMILES
CCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1
InChIKey
SHFLYPPECXRCFO-UHFFFAOYSA-N
Compound name
benzyl-dimethyl-octylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

4589
Patents

248.23782 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.245096 163.6
[M+Na]+ 271.227038 167.6
[M-H]- 247.230544 167.6
[M+NH4]+ 266.271643 181.5
[M+K]+ 287.200978 159.3
[M+H-H2O]+ 231.235080 159.5
[M+HCOO]- 293.236021 186.0
[M+CH3COO]- 307.251671 197.2
[M+Na-2H]- 269.212486 171.2
[M]+ 248.23727142 165.5
[M]- 248.23836858 165.5
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