CID 3679742

4-(benzyloxy)-5-bromo-2-nitroaniline

Structural Information

Molecular Formula
C13H11BrN2O3
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C(=C2)[N+](=O)[O-])N)Br
InChI
InChI=1S/C13H11BrN2O3/c14-10-6-11(15)12(16(17)18)7-13(10)19-8-9-4-2-1-3-5-9/h1-7H,8,15H2
InChIKey
NOZIPGFSSPXNGD-UHFFFAOYSA-N
Compound name
5-bromo-2-nitro-4-phenylmethoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

321.9953 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.00258 164.5
[M+Na]+ 344.98452 174.0
[M-H]- 320.98802 173.2
[M+NH4]+ 340.02912 180.9
[M+K]+ 360.95846 158.4
[M+H-H2O]+ 304.99256 166.3
[M+HCOO]- 366.99350 187.7
[M+CH3COO]- 381.00915 199.4
[M+Na-2H]- 342.96997 171.6
[M]+ 321.99475 182.0
[M]- 321.99585 182.0
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

patents stripe