CID 104719

Einecs 259-072-9

Structural Information

Molecular Formula
C19H21IN6O6
SMILES
CCN(CC)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2I)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C19H21IN6O6/c1-5-24(6-2)16-9-14(21-11(3)27)15(10-18(16)32-4)22-23-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10H,5-6H2,1-4H3,(H,21,27)
InChIKey
LZPFRHJGJWYXNJ-UHFFFAOYSA-N
Compound name
N-[5-(diethylamino)-2-[(2-iodo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.0567 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.06398 230.8
[M+Na]+ 579.04592 226.3
[M-H]- 555.04942 233.5
[M+NH4]+ 574.09052 275.7
[M+K]+ 595.01986 223.6
[M+H-H2O]+ 539.05396 224.0
[M+HCOO]- 601.05490 280.9
[M+CH3COO]- 615.07055 243.3
[M+Na-2H]- 577.03137 222.7
[M]+ 556.05615 229.2
[M]- 556.05725 229.2
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.