CID 88191747

Schembl7722625

Structural Information

Molecular Formula
C31H56N
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C31H56N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32(2,3)30-31-27-24-23-25-28-31/h11-12,23-25,27-28H,4-10,13-22,26,29-30H2,1-3H3/q+1/b12-11-
InChIKey
PBXVERDTLBNUFS-QXMHVHEDSA-N
Compound name
benzyl-[(Z)-docos-13-enyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

442.44128 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.44856 226.7
[M+Na]+ 465.43050 224.9
[M-H]- 441.43400 227.7
[M+NH4]+ 460.47510 236.4
[M+K]+ 481.40444 212.4
[M+H-H2O]+ 425.43854 219.6
[M+HCOO]- 487.43948 244.3
[M+CH3COO]- 501.45513 237.3
[M+Na-2H]- 463.41595 226.6
[M]+ 442.44073 232.8
[M]- 442.44183 232.8
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.