CID 461471

2-bromo-3-(4-methylanilino)-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C17H14BrNO2
SMILES
CC1=CC=C(C=C1)NC2=C(C(=O)C3C=CC=CC3C2=O)Br
InChI
InChI=1S/C17H14BrNO2/c1-10-6-8-11(9-7-10)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,12-13,19H,1H3
InChIKey
UWECLKQGNUMSNO-UHFFFAOYSA-N
Compound name
2-bromo-3-(4-methylanilino)-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.02078 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.02806 170.6
[M+Na]+ 366.01000 181.5
[M-H]- 342.01350 180.5
[M+NH4]+ 361.05460 188.5
[M+K]+ 381.98394 168.9
[M+H-H2O]+ 326.01804 168.8
[M+HCOO]- 388.01898 189.8
[M+CH3COO]- 402.03463 211.2
[M+Na-2H]- 363.99545 175.6
[M]+ 343.02023 187.7
[M]- 343.02133 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.