CID 9572720

Js-k

Structural Information

Molecular Formula
C13H16N6O8
SMILES
CCOC(=O)N1CCN(CC1)/[N+](=N/OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/[O-]
InChI
InChI=1S/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3/b19-14-
InChIKey
DNJRNBYZLPKSHV-RGEXLXHISA-N
Compound name
(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonylpiperazin-1-yl)-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

28
Patents

384.10297 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11025 180.9
[M+Na]+ 407.09219 186.7
[M+NH4]+ 402.13679 189.8
[M+K]+ 423.06613 195.9
[M-H]- 383.09569 178.4
[M+Na-2H]- 405.07764 179.1
[M]+ 384.10242 183.3
[M]- 384.10352 183.3
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