CID 4020983

Dtxsid201185417

Structural Information

Molecular Formula
C13H8Br2N2O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N=CC2=C(C(=CC(=C2)Br)Br)O)O
InChI
InChI=1S/C13H8Br2N2O4/c14-8-3-7(13(19)10(15)4-8)6-16-11-5-9(17(20)21)1-2-12(11)18/h1-6,18-19H
InChIKey
KACSQPKPAOKDBT-UHFFFAOYSA-N
Compound name
2,4-dibromo-6-[(2-hydroxy-5-nitrophenyl)iminomethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.88507 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.89235 169.9
[M+Na]+ 436.87429 178.7
[M-H]- 412.87779 177.8
[M+NH4]+ 431.91889 183.5
[M+K]+ 452.84823 159.2
[M+H-H2O]+ 396.88233 178.1
[M+HCOO]- 458.88327 186.4
[M+CH3COO]- 472.89892 214.8
[M+Na-2H]- 434.85974 175.3
[M]+ 413.88452 203.4
[M]- 413.88562 203.4
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.