CID 469389

135330-23-3

Structural Information

Molecular Formula
C16H9BrN2O4
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Br)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H9BrN2O4/c17-13-14(18-9-4-3-5-10(8-9)19(22)23)16(21)12-7-2-1-6-11(12)15(13)20/h1-8,18H
InChIKey
UIBAUDUGFNFXHC-UHFFFAOYSA-N
Compound name
2-bromo-3-(3-nitroanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.97458 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.98186 174.7
[M+Na]+ 394.96380 184.5
[M-H]- 370.96730 184.6
[M+NH4]+ 390.00840 190.1
[M+K]+ 410.93774 168.6
[M+H-H2O]+ 354.97184 176.1
[M+HCOO]- 416.97278 196.1
[M+CH3COO]- 430.98843 209.3
[M+Na-2H]- 392.94925 182.3
[M]+ 371.97403 192.1
[M]- 371.97513 192.1
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.