CID 379706

Nsc664579

Structural Information

Molecular Formula
C17H11BrN2O3
SMILES
CC(=O)C1=C(C=C(C=C1)Br)NC2=CC(=O)C3=C(C2=O)C=CC=N3
InChI
InChI=1S/C17H11BrN2O3/c1-9(21)11-5-4-10(18)7-13(11)20-14-8-15(22)16-12(17(14)23)3-2-6-19-16/h2-8,20H,1H3
InChIKey
NNZSFLLODLQQBM-UHFFFAOYSA-N
Compound name
6-(2-acetyl-5-bromoanilino)quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

369.9953 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.00258 173.8
[M+Na]+ 392.98452 185.3
[M-H]- 368.98802 182.7
[M+NH4]+ 388.02912 189.1
[M+K]+ 408.95846 172.9
[M+H-H2O]+ 352.99256 171.2
[M+HCOO]- 414.99350 192.5
[M+CH3COO]- 429.00915 215.6
[M+Na-2H]- 390.96997 179.0
[M]+ 369.99475 192.9
[M]- 369.99585 192.9
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