CID 5272626

N-(4-bromophenyl)-2,4,6-trihydroxy-3-nitro-benzamide

Structural Information

Molecular Formula
C13H9BrN2O6
SMILES
C1=CC(=CC=C1NC(=O)C2=C(C(=C(C=C2O)O)[N+](=O)[O-])O)Br
InChI
InChI=1S/C13H9BrN2O6/c14-6-1-3-7(4-2-6)15-13(20)10-8(17)5-9(18)11(12(10)19)16(21)22/h1-5,17-19H,(H,15,20)
InChIKey
MKQWCNSRUBKYBV-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2,4,6-trihydroxy-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.9644 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.97168 169.1
[M+Na]+ 390.95362 177.8
[M-H]- 366.95712 174.9
[M+NH4]+ 385.99822 181.8
[M+K]+ 406.92756 162.0
[M+H-H2O]+ 350.96166 170.6
[M+HCOO]- 412.96260 188.1
[M+CH3COO]- 426.97825 200.8
[M+Na-2H]- 388.93907 174.1
[M]+ 367.96385 185.3
[M]- 367.96495 185.3
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.