CID 170694

Einecs 255-972-0

Structural Information

Molecular Formula
C23H27BrN6O9
SMILES
CCN(CCC(=O)OCCOC)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C23H27BrN6O9/c1-5-28(7-6-22(32)39-9-8-37-3)19-12-17(25-14(2)31)18(13-21(19)38-4)26-27-23-16(24)10-15(29(33)34)11-20(23)30(35)36/h10-13H,5-9H2,1-4H3,(H,25,31)
InChIKey
LOBGJBGIERWYHR-UHFFFAOYSA-N
Compound name
2-methoxyethyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

610.1023 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.10958 264.8
[M+Na]+ 633.09152 279.2
[M-H]- 609.09502 277.4
[M+NH4]+ 628.13612 278.6
[M+K]+ 649.06546 271.0
[M+H-H2O]+ 593.09956 254.0
[M+HCOO]- 655.10050 277.4
[M+CH3COO]- 669.11615 256.6
[M+Na-2H]- 631.07697 256.4
[M]+ 610.10175 251.3
[M]- 610.10285 251.3
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.