CID 21119720

27189-31-7

Structural Information

Molecular Formula
C20H23BrN6O8
SMILES
CCOC1=C(C=C(C(=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C)N(CCO)CCO
InChI
InChI=1S/C20H23BrN6O8/c1-3-35-19-11-16(15(22-12(2)30)10-17(19)25(4-6-28)5-7-29)23-24-20-14(21)8-13(26(31)32)9-18(20)27(33)34/h8-11,28-29H,3-7H2,1-2H3,(H,22,30)
InChIKey
CZRLMQSJSAOTOP-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-hydroxyethyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-ethoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.07605 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.08333 260.5
[M+Na]+ 577.06527 273.3
[M-H]- 553.06877 270.6
[M+NH4]+ 572.10987 268.2
[M+K]+ 593.03921 263.8
[M+H-H2O]+ 537.07331 213.3
[M+HCOO]- 599.07425 272.9
[M+CH3COO]- 613.08990 243.7
[M+Na-2H]- 575.05072 218.9
[M]+ 554.07550 244.8
[M]- 554.07660 244.8
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.