CID 173369

Einecs 278-118-9

Structural Information

Molecular Formula
C22H25BrN6O9
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)CCOC(=O)C
InChI
InChI=1S/C22H25BrN6O9/c1-4-37-21-12-18(25-26-22-16(23)9-15(28(33)34)10-20(22)29(35)36)17(24-13(2)31)11-19(21)27(5-7-30)6-8-38-14(3)32/h9-12,30H,4-8H2,1-3H3,(H,24,31)
InChIKey
ZWJGCRVWLUKGGM-UHFFFAOYSA-N
Compound name
2-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-ethoxy-N-(2-hydroxyethyl)anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.0867 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.09398 261.7
[M+Na]+ 619.07592 275.4
[M-H]- 595.07942 274.1
[M+NH4]+ 614.12052 273.5
[M+K]+ 635.04986 266.8
[M+H-H2O]+ 579.08396 250.0
[M+HCOO]- 641.08490 273.2
[M+CH3COO]- 655.10055 252.0
[M+Na-2H]- 617.06137 253.0
[M]+ 596.08615 247.1
[M]- 596.08725 247.1
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.