CID 33985

Brn 2788166

Structural Information

Molecular Formula
C18H16Br2N2O5
SMILES
CCOC(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)C(Br)Br
InChI
InChI=1S/C18H16Br2N2O5/c1-2-27-18(16(24)12-5-9-14(10-6-12)22(25)26)21-13-7-3-11(4-8-13)15(23)17(19)20/h3-10,17-18,21H,2H2,1H3
InChIKey
BIPTUBUPASUPHB-UHFFFAOYSA-N
Compound name
2-[4-(2,2-dibromoacetyl)anilino]-2-ethoxy-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.9426 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.94988 193.2
[M+Na]+ 520.93182 197.4
[M-H]- 496.93532 200.6
[M+NH4]+ 515.97642 203.3
[M+K]+ 536.90576 179.6
[M+H-H2O]+ 480.93986 200.3
[M+HCOO]- 542.94080 206.6
[M+CH3COO]- 556.95645 228.8
[M+Na-2H]- 518.91727 194.5
[M]+ 497.94205 226.8
[M]- 497.94315 226.8
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.