CID 169425

Benzyldidecylmethylammonium chloride

Structural Information

Molecular Formula
C28H52N
SMILES
CCCCCCCCCC[N+](C)(CCCCCCCCCC)CC1=CC=CC=C1
InChI
InChI=1S/C28H52N/c1-4-6-8-10-12-14-16-21-25-29(3,27-28-23-19-18-20-24-28)26-22-17-15-13-11-9-7-5-2/h18-20,23-24H,4-17,21-22,25-27H2,1-3H3/q+1
InChIKey
JUHBAUUOCQWJRU-UHFFFAOYSA-N
Compound name
benzyl-didecyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

115
Patents

402.40997 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.41725 214.5
[M+Na]+ 425.39919 213.7
[M-H]- 401.40269 216.1
[M+NH4]+ 420.44379 225.9
[M+K]+ 441.37313 202.5
[M+H-H2O]+ 385.40723 207.9
[M+HCOO]- 447.40817 233.0
[M+CH3COO]- 461.42382 230.1
[M+Na-2H]- 423.38464 216.0
[M]+ 402.40942 220.3
[M]- 402.41052 220.3
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

patents stripe