CID 4205538

Akos024431953

Structural Information

Molecular Formula
C17H11BrClNO2
SMILES
CC1=C(C=CC(=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl)Br
InChI
InChI=1S/C17H11BrClNO2/c1-9-8-10(6-7-13(9)18)20-15-14(19)16(21)11-4-2-3-5-12(11)17(15)22/h2-8,20H,1H3
InChIKey
ANEOQBXRLRQKND-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-methylanilino)-3-chloronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.96616 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.97344 175.1
[M+Na]+ 397.95538 188.9
[M-H]- 373.95888 185.5
[M+NH4]+ 392.99998 193.1
[M+K]+ 413.92932 174.5
[M+H-H2O]+ 357.96342 174.2
[M+HCOO]- 419.96436 191.3
[M+CH3COO]- 433.98001 188.9
[M+Na-2H]- 395.94083 180.0
[M]+ 374.96561 196.2
[M]- 374.96671 196.2
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.