CID 202791

Ammonium, (o-chlorobenzyl)diethyl(2-(n(sup 2)-(2-(diethylamino)ethyl)oxamido)ethyl)-, chloride

Structural Information

Molecular Formula
C21H36ClN4O2
SMILES
CCN(CC)CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl
InChI
InChI=1S/C21H35ClN4O2/c1-5-25(6-2)15-13-23-20(27)21(28)24-14-16-26(7-3,8-4)17-18-11-9-10-12-19(18)22/h9-12H,5-8,13-17H2,1-4H3,(H-,23,24,27,28)/p+1
InChIKey
TVNITTVVHMUDKN-UHFFFAOYSA-O
Compound name
(2-chlorophenyl)methyl-[2-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.2527 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.25998 203.6
[M+Na]+ 434.24192 204.8
[M-H]- 410.24542 208.2
[M+NH4]+ 429.28652 215.1
[M+K]+ 450.21586 196.1
[M+H-H2O]+ 394.24996 198.2
[M+HCOO]- 456.25090 222.4
[M+CH3COO]- 470.26655 232.7
[M+Na-2H]- 432.22737 206.2
[M]+ 411.25215 208.1
[M]- 411.25325 208.1
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.