CID 461472

2-bromo-3-[(3-methylisoxazol-5-yl)amino]-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C14H11BrN2O3
SMILES
CC1=NOC(=C1)NC2=C(C(=O)C3C=CC=CC3C2=O)Br
InChI
InChI=1S/C14H11BrN2O3/c1-7-6-10(20-17-7)16-12-11(15)13(18)8-4-2-3-5-9(8)14(12)19/h2-6,8-9,16H,1H3
InChIKey
PAWGRPWRUMACMX-UHFFFAOYSA-N
Compound name
2-bromo-3-[(3-methyl-1,2-oxazol-5-yl)amino]-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.9953 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.00258 167.5
[M+Na]+ 356.98452 179.9
[M-H]- 332.98802 177.5
[M+NH4]+ 352.02912 185.2
[M+K]+ 372.95846 169.1
[M+H-H2O]+ 316.99256 166.3
[M+HCOO]- 378.99350 186.8
[M+CH3COO]- 393.00915 207.2
[M+Na-2H]- 354.96997 172.3
[M]+ 333.99475 187.1
[M]- 333.99585 187.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.