CID 469390

131940-34-6

Structural Information

Molecular Formula
C16H9BrClNO2
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Br)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H9BrClNO2/c17-13-14(19-10-7-5-9(18)6-8-10)16(21)12-4-2-1-3-11(12)15(13)20/h1-8,19H
InChIKey
TXBFDLLERQOZTB-UHFFFAOYSA-N
Compound name
2-bromo-3-(4-chloroanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.95053 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.95781 170.5
[M+Na]+ 383.93975 184.0
[M-H]- 359.94325 180.8
[M+NH4]+ 378.98435 188.9
[M+K]+ 399.91369 169.8
[M+H-H2O]+ 343.94779 169.8
[M+HCOO]- 405.94873 187.2
[M+CH3COO]- 419.96438 184.5
[M+Na-2H]- 381.92520 176.7
[M]+ 360.94998 191.0
[M]- 360.95108 191.0
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

No patent data available for this compound.