CID 367788

Nsc637730

Structural Information

Molecular Formula
C17H12BrNO2
SMILES
CC1=C(C=CC(=C1)Br)NC2=CC(=O)C(=O)C3=CC=CC=C32
InChI
InChI=1S/C17H12BrNO2/c1-10-8-11(18)6-7-14(10)19-15-9-16(20)17(21)13-5-3-2-4-12(13)15/h2-9,19H,1H3
InChIKey
SXGRFWUHSDNFQH-UHFFFAOYSA-N
Compound name
4-(4-bromo-2-methylanilino)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.00513 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.01241 169.2
[M+Na]+ 363.99435 181.1
[M-H]- 339.99785 179.5
[M+NH4]+ 359.03895 187.3
[M+K]+ 379.96829 168.4
[M+H-H2O]+ 324.00239 167.4
[M+HCOO]- 386.00333 189.8
[M+CH3COO]- 400.01898 210.8
[M+Na-2H]- 361.97980 175.1
[M]+ 341.00458 187.7
[M]- 341.00568 187.7
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.