CID 4180882

N(1),n(6)-bis(2-nitrophenyl)hexanediamide

Structural Information

Molecular Formula
C18H18N4O6
SMILES
C1=CC=C(C(=C1)NC(=O)CCCCC(=O)NC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H18N4O6/c23-17(19-13-7-1-3-9-15(13)21(25)26)11-5-6-12-18(24)20-14-8-2-4-10-16(14)22(27)28/h1-4,7-10H,5-6,11-12H2,(H,19,23)(H,20,24)
InChIKey
DJDBRQZBQLBIOV-UHFFFAOYSA-N
Compound name
N,N'-bis(2-nitrophenyl)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.12262 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.129896 187.0
[M+Na]+ 409.111838 187.5
[M-H]- 385.115344 192.4
[M+NH4]+ 404.156443 194.6
[M+K]+ 425.085778 176.7
[M+H-H2O]+ 369.119880 185.9
[M+HCOO]- 431.120821 211.4
[M+CH3COO]- 445.136471 211.2
[M+Na-2H]- 407.097286 192.9
[M]+ 386.12207142 183.4
[M]- 386.12316858 183.4
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.