CID 16746

Niosh/bs4160000

Structural Information

Molecular Formula
C22H42N4O2
SMILES
CC[N+](C)(CC)CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](C)(CC)CC
InChI
InChI=1S/C22H40N4O2/c1-7-25(5,8-2)15-11-13-23-19-17-22(28)20(18-21(19)27)24-14-12-16-26(6,9-3)10-4/h17-18H,7-16H2,1-6H3/p+2
InChIKey
CKKCNDAMLNEICV-UHFFFAOYSA-P
Compound name
3-[[4-[3-[diethyl(methyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.33078 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.33806 193.9
[M+Na]+ 417.32000 195.6
[M-H]- 393.32350 198.9
[M+NH4]+ 412.36460 205.6
[M+K]+ 433.29394 182.2
[M+H-H2O]+ 377.32804 191.2
[M+HCOO]- 439.32898 215.8
[M+CH3COO]- 453.34463 228.3
[M+Na-2H]- 415.30545 202.1
[M]+ 394.33023 195.6
[M]- 394.33133 195.6
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.