CID 58759

101710-66-1

Structural Information

Molecular Formula
C32H62N2
SMILES
CCCC[N+](CCCC)(CCCC)CC1=CC=C(C=C1)C[N+](CCCC)(CCCC)CCCC
InChI
InChI=1S/C32H62N2/c1-7-13-23-33(24-14-8-2,25-15-9-3)29-31-19-21-32(22-20-31)30-34(26-16-10-4,27-17-11-5)28-18-12-6/h19-22H,7-18,23-30H2,1-6H3/q+2
InChIKey
MLHYOICVFNMYON-UHFFFAOYSA-N
Compound name
tributyl-[[4-[(tributylazaniumyl)methyl]phenyl]methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

474.4913 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.49858 232.4
[M+Na]+ 497.48052 230.7
[M-H]- 473.48402 235.3
[M+NH4]+ 492.52512 257.9
[M+K]+ 513.45446 214.6
[M+H-H2O]+ 457.48856 228.1
[M+HCOO]- 519.48950 281.2
[M+CH3COO]- 533.50515 244.5
[M+Na-2H]- 495.46597 235.5
[M]+ 474.49075 238.7
[M]- 474.49185 238.7
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