CID 112260

3-pelargonamidopropyldimethylbenzylammonium chloride

Structural Information

Molecular Formula
C21H37N2O
SMILES
CCCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C21H36N2O/c1-4-5-6-7-8-12-16-21(24)22-17-13-18-23(2,3)19-20-14-10-9-11-15-20/h9-11,14-15H,4-8,12-13,16-19H2,1-3H3/p+1
InChIKey
HZSBIUSZWODZIX-UHFFFAOYSA-O
Compound name
benzyl-dimethyl-[3-(nonanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.2906 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.29788 187.8
[M+Na]+ 356.27982 189.1
[M-H]- 332.28332 190.9
[M+NH4]+ 351.32442 201.6
[M+K]+ 372.25376 180.1
[M+H-H2O]+ 316.28786 182.3
[M+HCOO]- 378.28880 209.2
[M+CH3COO]- 392.30445 214.7
[M+Na-2H]- 354.26527 192.5
[M]+ 333.29005 190.2
[M]- 333.29115 190.2
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.