CID 5210118

N(1),n(6)-bis(3-nitrophenyl)hexanediamide

Structural Information

Molecular Formula
C18H18N4O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)CCCCC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H18N4O6/c23-17(19-13-5-3-7-15(11-13)21(25)26)9-1-2-10-18(24)20-14-6-4-8-16(12-14)22(27)28/h3-8,11-12H,1-2,9-10H2,(H,19,23)(H,20,24)
InChIKey
ZLSAWEWARGDALZ-UHFFFAOYSA-N
Compound name
N,N'-bis(3-nitrophenyl)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.12262 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12990 187.0
[M+Na]+ 409.11184 187.5
[M-H]- 385.11534 192.4
[M+NH4]+ 404.15644 194.6
[M+K]+ 425.08578 176.7
[M+H-H2O]+ 369.11988 185.9
[M+HCOO]- 431.12082 211.4
[M+CH3COO]- 445.13647 211.2
[M+Na-2H]- 407.09729 192.9
[M]+ 386.12207 183.4
[M]- 386.12317 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.