CID 118211

Einecs 252-345-3

Structural Information

Molecular Formula
C19H21BrN6O8
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)NCC(COC)O
InChI
InChI=1S/C19H21BrN6O8/c1-10(27)22-14-6-16(21-8-12(28)9-33-2)18(34-3)7-15(14)23-24-19-13(20)4-11(25(29)30)5-17(19)26(31)32/h4-7,12,21,28H,8-9H2,1-3H3,(H,22,27)
InChIKey
CNSSFLHYPQHHJJ-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

540.0604 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.06768 209.3
[M+Na]+ 563.04962 270.3
[M-H]- 539.05312 267.7
[M+NH4]+ 558.09422 265.0
[M+K]+ 579.02356 194.8
[M+H-H2O]+ 523.05766 209.1
[M+HCOO]- 585.05860 270.0
[M+CH3COO]- 599.07425 241.1
[M+Na-2H]- 561.03507 214.9
[M]+ 540.05985 241.8
[M]- 540.06095 241.8
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.